{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "import os\n",
    "os.chdir('../')\n",
    "\n",
    "import DeepPurpose.DTI as models\n",
    "from DeepPurpose.utils import *\n",
    "from DeepPurpose.dataset import *"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Beginning Processing...\n",
      "Beginning to extract zip file...\n",
      "Default set to logspace (nM -> p) for easier regression\n",
      "Done!\n",
      "in total: 30056 drug-target pairs\n",
      "encoding drug...\n",
      "unique drugs: 68\n",
      "drug encoding finished...\n",
      "encoding protein...\n",
      "unique target sequence: 379\n",
      "protein encoding finished...\n",
      "splitting dataset...\n",
      "Done.\n"
     ]
    }
   ],
   "source": [
    "X_drug, X_target, y = load_process_DAVIS('./data/', binary=False)\n",
    "\n",
    "drug_encoding = 'Morgan'\n",
    "target_encoding = 'CNN'\n",
    "train, val, test = data_process(X_drug, X_target, y, \n",
    "                                drug_encoding, target_encoding, \n",
    "                                split_method='random',frac=[0.7,0.1,0.2], random_seed = 1)\n",
    "\n",
    "# use the parameters setting provided in the paper: https://arxiv.org/abs/1801.10193\n",
    "config = generate_config(drug_encoding = drug_encoding, \n",
    "                         target_encoding = target_encoding, \n",
    "                         cls_hidden_dims = [1024,1024,512], \n",
    "                         train_epoch = 100, \n",
    "                         LR = 0.001, \n",
    "                         batch_size = 256,\n",
    "                         cnn_target_filters = [32,64,96],\n",
    "                         cnn_target_kernels = [4,8,12]\n",
    "                        )"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Let's use 1 GPU!\n",
      "--- Data Preparation ---\n",
      "--- Go for Training ---\n",
      "Training at Epoch 1 iteration 0 with loss 29.526173. Total time 0.0011111111111111111 hours\n",
      "Validation at Epoch 1 , MSE: 0.6438873386713347 , Pearson Correlation: 0.44497796875905304 with p-value: 3.798806812231001e-146 , Concordance Index: 0.7484500584157131\n",
      "Training at Epoch 2 iteration 0 with loss 0.9031817. Total time 0.014444444444444444 hours\n",
      "Validation at Epoch 2 , MSE: 0.6188833572315838 , Pearson Correlation: 0.48146078631780026 with p-value: 2.8747944664457594e-174 , Concordance Index: 0.7637754372377619\n",
      "Training at Epoch 3 iteration 0 with loss 0.60958827. Total time 0.028333333333333332 hours\n",
      "Validation at Epoch 3 , MSE: 0.5760576944580214 , Pearson Correlation: 0.5328022664589188 with p-value: 4.230480206330525e-220 , Concordance Index: 0.777635692770753\n",
      "Training at Epoch 4 iteration 0 with loss 0.54010034. Total time 0.041944444444444444 hours\n",
      "Validation at Epoch 4 , MSE: 0.55244981083277 , Pearson Correlation: 0.5574835821822298 with p-value: 4.1928177525569394e-245 , Concordance Index: 0.7868699958855976\n",
      "Training at Epoch 5 iteration 0 with loss 0.37271923. Total time 0.05583333333333333 hours\n",
      "Validation at Epoch 5 , MSE: 0.5957788681405768 , Pearson Correlation: 0.5703825111145202 with p-value: 4.9644023604805766e-259 , Concordance Index: 0.792900345653805\n",
      "Training at Epoch 6 iteration 0 with loss 0.6376869. Total time 0.07027777777777777 hours\n",
      "Validation at Epoch 6 , MSE: 0.5339642113731614 , Pearson Correlation: 0.5772605314933063 with p-value: 1.0320372621840573e-266 , Concordance Index: 0.7974851540480659\n",
      "Training at Epoch 7 iteration 0 with loss 0.5700222. Total time 0.08416666666666667 hours\n",
      "Validation at Epoch 7 , MSE: 0.5346315192256841 , Pearson Correlation: 0.57599127207026 with p-value: 2.786835118795019e-265 , Concordance Index: 0.7977984646898467\n",
      "Training at Epoch 8 iteration 0 with loss 0.53365517. Total time 0.09861111111111111 hours\n",
      "Validation at Epoch 8 , MSE: 0.5457285249977616 , Pearson Correlation: 0.582014993416692 with p-value: 3.940297092886737e-272 , Concordance Index: 0.7985315763881707\n",
      "Training at Epoch 9 iteration 0 with loss 0.5715112. Total time 0.11361111111111111 hours\n",
      "Validation at Epoch 9 , MSE: 0.5182644306572789 , Pearson Correlation: 0.5945429117112082 with p-value: 7.610828634117965e-287 , Concordance Index: 0.8036059326602142\n",
      "Training at Epoch 10 iteration 0 with loss 0.51965296. Total time 0.1386111111111111 hours\n",
      "Validation at Epoch 10 , MSE: 0.49549628534465573 , Pearson Correlation: 0.6186644834398669 with p-value: 4.4507676e-317 , Concordance Index: 0.8097328718748693\n",
      "Training at Epoch 11 iteration 0 with loss 0.39039156. Total time 0.15805555555555556 hours\n",
      "Validation at Epoch 11 , MSE: 0.4692788806604067 , Pearson Correlation: 0.6566176536929784 with p-value: 0.0 , Concordance Index: 0.8290272188620047\n",
      "Training at Epoch 12 iteration 0 with loss 0.5011322. Total time 0.17194444444444446 hours\n",
      "Validation at Epoch 12 , MSE: 0.5029061442242084 , Pearson Correlation: 0.6633936433262628 with p-value: 0.0 , Concordance Index: 0.8269583565272683\n",
      "Training at Epoch 13 iteration 0 with loss 0.6275684. Total time 0.18555555555555556 hours\n",
      "Validation at Epoch 13 , MSE: 0.5696705039236793 , Pearson Correlation: 0.6662208160634474 with p-value: 0.0 , Concordance Index: 0.8272688068893138\n",
      "Training at Epoch 14 iteration 0 with loss 0.6590312. Total time 0.2 hours\n",
      "Validation at Epoch 14 , MSE: 0.4499120232596159 , Pearson Correlation: 0.6684925697232375 with p-value: 0.0 , Concordance Index: 0.8294716623285757\n",
      "Training at Epoch 15 iteration 0 with loss 0.53932816. Total time 0.21416666666666667 hours\n",
      "Validation at Epoch 15 , MSE: 0.4544551185687942 , Pearson Correlation: 0.6679141466860087 with p-value: 0.0 , Concordance Index: 0.8296333781443825\n",
      "Training at Epoch 16 iteration 0 with loss 0.5063037. Total time 0.2286111111111111 hours\n",
      "Validation at Epoch 16 , MSE: 0.44968145309547153 , Pearson Correlation: 0.6668556200125209 with p-value: 0.0 , Concordance Index: 0.8295537303548287\n",
      "Training at Epoch 17 iteration 0 with loss 0.50191146. Total time 0.24416666666666667 hours\n",
      "Validation at Epoch 17 , MSE: 0.4374866465133403 , Pearson Correlation: 0.6764846053767058 with p-value: 0.0 , Concordance Index: 0.8308945414861574\n",
      "Training at Epoch 18 iteration 0 with loss 0.38620707. Total time 0.26222222222222225 hours\n",
      "Validation at Epoch 18 , MSE: 0.5449260598544953 , Pearson Correlation: 0.668479932094019 with p-value: 0.0 , Concordance Index: 0.8302344769318439\n",
      "Training at Epoch 19 iteration 0 with loss 0.60101545. Total time 0.2788888888888889 hours\n",
      "Validation at Epoch 19 , MSE: 0.4468829355977698 , Pearson Correlation: 0.691674546289206 with p-value: 0.0 , Concordance Index: 0.8345612000853684\n",
      "Training at Epoch 20 iteration 0 with loss 0.38849768. Total time 0.2961111111111111 hours\n",
      "Validation at Epoch 20 , MSE: 0.42060207823155565 , Pearson Correlation: 0.6904175761873584 with p-value: 0.0 , Concordance Index: 0.8366648258199652\n",
      "Training at Epoch 21 iteration 0 with loss 0.38896486. Total time 0.31277777777777777 hours\n",
      "Validation at Epoch 21 , MSE: 0.39675543957636733 , Pearson Correlation: 0.7105517202709323 with p-value: 0.0 , Concordance Index: 0.8407717474769032\n",
      "Training at Epoch 22 iteration 0 with loss 0.36667076. Total time 0.32972222222222225 hours\n",
      "Validation at Epoch 22 , MSE: 0.4081443104520437 , Pearson Correlation: 0.7118516106837036 with p-value: 0.0 , Concordance Index: 0.8363213722302041\n",
      "Training at Epoch 23 iteration 0 with loss 0.51696587. Total time 0.3461111111111111 hours\n",
      "Validation at Epoch 23 , MSE: 0.4300147095186397 , Pearson Correlation: 0.7178339900370281 with p-value: 0.0 , Concordance Index: 0.8457635956796574\n",
      "Training at Epoch 24 iteration 0 with loss 0.51953435. Total time 0.3636111111111111 hours\n",
      "Validation at Epoch 24 , MSE: 0.4189275319861942 , Pearson Correlation: 0.7266481304543096 with p-value: 0.0 , Concordance Index: 0.8388522797529598\n",
      "Training at Epoch 25 iteration 0 with loss 0.61979675. Total time 0.3811111111111111 hours\n",
      "Validation at Epoch 25 , MSE: 0.38470165450706445 , Pearson Correlation: 0.7322808047393784 with p-value: 0.0 , Concordance Index: 0.8401200437402778\n",
      "Training at Epoch 26 iteration 0 with loss 0.3332377. Total time 0.3977777777777778 hours\n",
      "Validation at Epoch 26 , MSE: 0.4667962213871357 , Pearson Correlation: 0.7295049888737112 with p-value: 0.0 , Concordance Index: 0.8436764715589185\n",
      "Training at Epoch 27 iteration 0 with loss 0.41404265. Total time 0.4152777777777778 hours\n",
      "Validation at Epoch 27 , MSE: 0.46201218681080025 , Pearson Correlation: 0.7325242427073939 with p-value: 0.0 , Concordance Index: 0.8330956367532745\n",
      "Training at Epoch 28 iteration 0 with loss 0.44783926. Total time 0.43194444444444446 hours\n",
      "Validation at Epoch 28 , MSE: 0.517965325292095 , Pearson Correlation: 0.7335736205534532 with p-value: 0.0 , Concordance Index: 0.8385354487668893\n",
      "Training at Epoch 29 iteration 0 with loss 0.4701521. Total time 0.4483333333333333 hours\n",
      "Validation at Epoch 29 , MSE: 0.423287024590847 , Pearson Correlation: 0.7321322306226143 with p-value: 0.0 , Concordance Index: 0.8462186001790976\n",
      "Training at Epoch 30 iteration 0 with loss 0.35908875. Total time 0.4658333333333333 hours\n",
      "Validation at Epoch 30 , MSE: 0.3703882977707284 , Pearson Correlation: 0.7367687612540663 with p-value: 0.0 , Concordance Index: 0.8407297233669453\n",
      "Training at Epoch 31 iteration 0 with loss 0.43243355. Total time 0.4825 hours\n",
      "Validation at Epoch 31 , MSE: 0.5456360065758475 , Pearson Correlation: 0.7458144891468013 with p-value: 0.0 , Concordance Index: 0.8424342300677006\n",
      "Training at Epoch 32 iteration 0 with loss 0.5111853. Total time 0.5 hours\n",
      "Validation at Epoch 32 , MSE: 0.3691280288768306 , Pearson Correlation: 0.7541172319720114 with p-value: 0.0 , Concordance Index: 0.8478119960132101\n",
      "Training at Epoch 33 iteration 0 with loss 0.47398627. Total time 0.5177777777777778 hours\n",
      "Validation at Epoch 33 , MSE: 0.35823445025623935 , Pearson Correlation: 0.7562481551516786 with p-value: 0.0 , Concordance Index: 0.8470793243579222\n",
      "Training at Epoch 34 iteration 0 with loss 0.37695795. Total time 0.5344444444444445 hours\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Validation at Epoch 34 , MSE: 0.35954861459795884 , Pearson Correlation: 0.7686182820090002 with p-value: 0.0 , Concordance Index: 0.8546179216327356\n",
      "Training at Epoch 35 iteration 0 with loss 0.30441898. Total time 0.5519444444444445 hours\n",
      "Validation at Epoch 35 , MSE: 0.34472915728407766 , Pearson Correlation: 0.7675368045425425 with p-value: 0.0 , Concordance Index: 0.8446848301763913\n",
      "Training at Epoch 36 iteration 0 with loss 0.2564814. Total time 0.5694444444444444 hours\n",
      "Validation at Epoch 36 , MSE: 0.36878098988799796 , Pearson Correlation: 0.7696570923641557 with p-value: 0.0 , Concordance Index: 0.8530647897364362\n",
      "Training at Epoch 37 iteration 0 with loss 0.43992943. Total time 0.5858333333333333 hours\n",
      "Validation at Epoch 37 , MSE: 0.4512532408892666 , Pearson Correlation: 0.7697239381294669 with p-value: 0.0 , Concordance Index: 0.8476227775076403\n",
      "Training at Epoch 38 iteration 0 with loss 0.36520672. Total time 0.6025 hours\n",
      "Validation at Epoch 38 , MSE: 0.3109150622578607 , Pearson Correlation: 0.7848836975814368 with p-value: 0.0 , Concordance Index: 0.8640548645657545\n",
      "Training at Epoch 39 iteration 0 with loss 0.42060304. Total time 0.6188888888888889 hours\n",
      "Validation at Epoch 39 , MSE: 0.3058957732969466 , Pearson Correlation: 0.7875410809497758 with p-value: 0.0 , Concordance Index: 0.856577213251456\n",
      "Training at Epoch 40 iteration 0 with loss 0.22220622. Total time 0.6355555555555555 hours\n",
      "Validation at Epoch 40 , MSE: 0.30380621447040806 , Pearson Correlation: 0.7911325326917467 with p-value: 0.0 , Concordance Index: 0.8671534276052197\n",
      "Training at Epoch 41 iteration 0 with loss 0.2794524. Total time 0.6522222222222223 hours\n",
      "Validation at Epoch 41 , MSE: 0.30520962912271216 , Pearson Correlation: 0.7904557786304421 with p-value: 0.0 , Concordance Index: 0.8621527785417413\n",
      "Training at Epoch 42 iteration 0 with loss 0.28423068. Total time 0.6691666666666667 hours\n",
      "Validation at Epoch 42 , MSE: 0.32371915700576553 , Pearson Correlation: 0.7949963977332043 with p-value: 0.0 , Concordance Index: 0.8630542067014154\n",
      "Training at Epoch 43 iteration 0 with loss 0.37552264. Total time 0.6855555555555556 hours\n",
      "Validation at Epoch 43 , MSE: 0.29342215256421583 , Pearson Correlation: 0.8029633958771445 with p-value: 0.0 , Concordance Index: 0.8631193330707744\n",
      "Training at Epoch 44 iteration 0 with loss 0.24067433. Total time 0.7027777777777777 hours\n",
      "Validation at Epoch 44 , MSE: 0.3625073544040275 , Pearson Correlation: 0.7910886912376413 with p-value: 0.0 , Concordance Index: 0.8601809456964891\n",
      "Training at Epoch 45 iteration 0 with loss 0.3237495. Total time 0.7180555555555556 hours\n",
      "Validation at Epoch 45 , MSE: 0.3094469509607079 , Pearson Correlation: 0.7986851654185861 with p-value: 0.0 , Concordance Index: 0.8601021779930077\n",
      "Training at Epoch 46 iteration 0 with loss 0.2792999. Total time 0.7336111111111111 hours\n",
      "Validation at Epoch 46 , MSE: 0.4002733352291649 , Pearson Correlation: 0.8005485464692551 with p-value: 0.0 , Concordance Index: 0.868743963159597\n",
      "Training at Epoch 47 iteration 0 with loss 0.40618584. Total time 0.7505555555555555 hours\n",
      "Validation at Epoch 47 , MSE: 0.2872243096816315 , Pearson Correlation: 0.8006478973516924 with p-value: 0.0 , Concordance Index: 0.8660495796488896\n",
      "Training at Epoch 48 iteration 0 with loss 0.26200527. Total time 0.7669444444444444 hours\n",
      "Validation at Epoch 48 , MSE: 0.3081611612322247 , Pearson Correlation: 0.8053178530913694 with p-value: 0.0 , Concordance Index: 0.8681169018329993\n",
      "Training at Epoch 49 iteration 0 with loss 0.36812055. Total time 0.7836111111111111 hours\n",
      "Validation at Epoch 49 , MSE: 0.3562147488665595 , Pearson Correlation: 0.7894894361687029 with p-value: 0.0 , Concordance Index: 0.8572126353957417\n",
      "Training at Epoch 50 iteration 0 with loss 0.3708225. Total time 0.8002777777777778 hours\n",
      "Validation at Epoch 50 , MSE: 0.32588973891422196 , Pearson Correlation: 0.797373187282895 with p-value: 0.0 , Concordance Index: 0.860096457433537\n",
      "Training at Epoch 51 iteration 0 with loss 0.2216419. Total time 0.8169444444444445 hours\n",
      "Validation at Epoch 51 , MSE: 0.3530989896497466 , Pearson Correlation: 0.7910162797672877 with p-value: 0.0 , Concordance Index: 0.8613089960198107\n",
      "Training at Epoch 52 iteration 0 with loss 0.30778232. Total time 0.8336111111111111 hours\n",
      "Validation at Epoch 52 , MSE: 0.3065545771628812 , Pearson Correlation: 0.8041096951642387 with p-value: 0.0 , Concordance Index: 0.8648896262054429\n",
      "Training at Epoch 53 iteration 0 with loss 0.3558091. Total time 0.8502777777777778 hours\n",
      "Validation at Epoch 53 , MSE: 0.3119604304134245 , Pearson Correlation: 0.8135779165992082 with p-value: 0.0 , Concordance Index: 0.8619039342047652\n",
      "Training at Epoch 54 iteration 0 with loss 0.26001623. Total time 0.8658333333333333 hours\n",
      "Validation at Epoch 54 , MSE: 0.29826466715187533 , Pearson Correlation: 0.8108784289480897 with p-value: 0.0 , Concordance Index: 0.8700970954959395\n",
      "Training at Epoch 55 iteration 0 with loss 0.20775622. Total time 0.8805555555555555 hours\n",
      "Validation at Epoch 55 , MSE: 0.2725957485048599 , Pearson Correlation: 0.8149772667405191 with p-value: 0.0 , Concordance Index: 0.876867157608014\n",
      "Training at Epoch 56 iteration 0 with loss 0.20719017. Total time 0.8966666666666666 hours\n",
      "Validation at Epoch 56 , MSE: 0.2892398943686538 , Pearson Correlation: 0.810274117553184 with p-value: 0.0 , Concordance Index: 0.8704926941854914\n",
      "Training at Epoch 57 iteration 0 with loss 0.2533146. Total time 0.9141666666666667 hours\n",
      "Validation at Epoch 57 , MSE: 0.2781586214406045 , Pearson Correlation: 0.8087786303793693 with p-value: 0.0 , Concordance Index: 0.8713193150290098\n",
      "Training at Epoch 58 iteration 0 with loss 0.19609927. Total time 0.9316666666666666 hours\n",
      "Validation at Epoch 58 , MSE: 0.2705715717829538 , Pearson Correlation: 0.8222388600534564 with p-value: 0.0 , Concordance Index: 0.8803373369915578\n",
      "Training at Epoch 59 iteration 0 with loss 0.2359955. Total time 0.9483333333333334 hours\n",
      "Validation at Epoch 59 , MSE: 0.26173534139294624 , Pearson Correlation: 0.8208982310203231 with p-value: 0.0 , Concordance Index: 0.8777547244120475\n",
      "Training at Epoch 60 iteration 0 with loss 0.23210707. Total time 0.965 hours\n",
      "Validation at Epoch 60 , MSE: 0.2645712444566625 , Pearson Correlation: 0.8182652483335868 with p-value: 0.0 , Concordance Index: 0.8764781595640053\n",
      "Training at Epoch 61 iteration 0 with loss 0.20203893. Total time 0.9813888888888889 hours\n",
      "Validation at Epoch 61 , MSE: 0.26667716244011214 , Pearson Correlation: 0.8196557190050513 with p-value: 0.0 , Concordance Index: 0.8733611147170193\n",
      "Training at Epoch 62 iteration 0 with loss 0.18070751. Total time 0.9980555555555556 hours\n",
      "Validation at Epoch 62 , MSE: 0.27299875373653093 , Pearson Correlation: 0.8147625407904077 with p-value: 0.0 , Concordance Index: 0.8619272564856842\n",
      "Training at Epoch 63 iteration 0 with loss 0.24952924. Total time 1.0147222222222223 hours\n",
      "Validation at Epoch 63 , MSE: 0.28126052041634264 , Pearson Correlation: 0.8150428191016004 with p-value: 0.0 , Concordance Index: 0.885594531145146\n",
      "Training at Epoch 64 iteration 0 with loss 0.22958489. Total time 1.03 hours\n",
      "Validation at Epoch 64 , MSE: 0.2822187706373433 , Pearson Correlation: 0.8174349079822274 with p-value: 0.0 , Concordance Index: 0.8814264435061749\n",
      "Training at Epoch 65 iteration 0 with loss 0.20529127. Total time 1.0438888888888889 hours\n",
      "Validation at Epoch 65 , MSE: 0.27025261537863116 , Pearson Correlation: 0.814718032959215 with p-value: 0.0 , Concordance Index: 0.8730678260333861\n",
      "Training at Epoch 66 iteration 0 with loss 0.21564879. Total time 1.0575 hours\n",
      "Validation at Epoch 66 , MSE: 0.25452401110184475 , Pearson Correlation: 0.8256479273760069 with p-value: 0.0 , Concordance Index: 0.8806207247068764\n",
      "Training at Epoch 67 iteration 0 with loss 0.16167091. Total time 1.071388888888889 hours\n",
      "Validation at Epoch 67 , MSE: 0.2629882112788064 , Pearson Correlation: 0.8192357357639425 with p-value: 0.0 , Concordance Index: 0.8771012605032772\n",
      "Training at Epoch 68 iteration 0 with loss 0.17443202. Total time 1.0877777777777777 hours\n",
      "Validation at Epoch 68 , MSE: 0.27628392600082063 , Pearson Correlation: 0.8244715506880121 with p-value: 0.0 , Concordance Index: 0.8709439583191236\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Training at Epoch 69 iteration 0 with loss 0.1857999. Total time 1.1044444444444443 hours\n",
      "Validation at Epoch 69 , MSE: 0.26194495721610933 , Pearson Correlation: 0.8208161337368325 with p-value: 0.0 , Concordance Index: 0.8791122571787521\n",
      "Training at Epoch 70 iteration 0 with loss 0.1672822. Total time 1.1216666666666666 hours\n",
      "Validation at Epoch 70 , MSE: 0.29988523493890135 , Pearson Correlation: 0.8191067908102758 with p-value: 0.0 , Concordance Index: 0.8756891624000828\n",
      "Training at Epoch 71 iteration 0 with loss 0.25034988. Total time 1.1391666666666667 hours\n",
      "Validation at Epoch 71 , MSE: 0.25854512908078986 , Pearson Correlation: 0.8260714141898187 with p-value: 0.0 , Concordance Index: 0.8821001493946108\n",
      "Training at Epoch 72 iteration 0 with loss 0.1527545. Total time 1.1558333333333333 hours\n",
      "Validation at Epoch 72 , MSE: 0.25121423340267984 , Pearson Correlation: 0.8293914789879575 with p-value: 0.0 , Concordance Index: 0.8795074158252677\n",
      "Training at Epoch 73 iteration 0 with loss 0.15087637. Total time 1.1730555555555555 hours\n",
      "Validation at Epoch 73 , MSE: 0.25281571922870144 , Pearson Correlation: 0.8311420742598109 with p-value: 0.0 , Concordance Index: 0.8753811322747365\n",
      "Training at Epoch 74 iteration 0 with loss 0.13769212. Total time 1.1897222222222221 hours\n",
      "Validation at Epoch 74 , MSE: 0.25529727494458315 , Pearson Correlation: 0.830284591552999 with p-value: 0.0 , Concordance Index: 0.8866163110752232\n",
      "Training at Epoch 75 iteration 0 with loss 0.13042824. Total time 1.206388888888889 hours\n",
      "Validation at Epoch 75 , MSE: 0.28398017261005143 , Pearson Correlation: 0.8161912796668642 with p-value: 0.0 , Concordance Index: 0.8792895945223442\n",
      "Training at Epoch 76 iteration 0 with loss 0.21883199. Total time 1.2208333333333334 hours\n",
      "Validation at Epoch 76 , MSE: 0.25236917716317847 , Pearson Correlation: 0.830776362027822 with p-value: 0.0 , Concordance Index: 0.8854823201709127\n",
      "Training at Epoch 77 iteration 0 with loss 0.20219553. Total time 1.2347222222222223 hours\n",
      "Validation at Epoch 77 , MSE: 0.26477883956487597 , Pearson Correlation: 0.836071012180772 with p-value: 0.0 , Concordance Index: 0.8839932145363817\n",
      "Training at Epoch 78 iteration 0 with loss 0.1438414. Total time 1.2486111111111111 hours\n",
      "Validation at Epoch 78 , MSE: 0.2702791816754952 , Pearson Correlation: 0.821361077599514 with p-value: 0.0 , Concordance Index: 0.8807921214694797\n",
      "Training at Epoch 79 iteration 0 with loss 0.14383356. Total time 1.2625 hours\n",
      "Validation at Epoch 79 , MSE: 0.2528912949520413 , Pearson Correlation: 0.8296874499372338 with p-value: 0.0 , Concordance Index: 0.8761674891804418\n",
      "Training at Epoch 80 iteration 0 with loss 0.15765646. Total time 1.2763888888888888 hours\n",
      "Validation at Epoch 80 , MSE: 0.2522319791087729 , Pearson Correlation: 0.8288464227526267 with p-value: 0.0 , Concordance Index: 0.8822515241990667\n",
      "Training at Epoch 81 iteration 0 with loss 0.15859699. Total time 1.2902777777777779 hours\n",
      "Validation at Epoch 81 , MSE: 0.27841603480322824 , Pearson Correlation: 0.8339028719091133 with p-value: 0.0 , Concordance Index: 0.8864849582289148\n",
      "Training at Epoch 82 iteration 0 with loss 0.20748799. Total time 1.3041666666666667 hours\n",
      "Validation at Epoch 82 , MSE: 0.25497849181985055 , Pearson Correlation: 0.828307874260648 with p-value: 0.0 , Concordance Index: 0.8825093894182852\n",
      "Training at Epoch 83 iteration 0 with loss 0.11300938. Total time 1.3180555555555555 hours\n",
      "Validation at Epoch 83 , MSE: 0.2583213351433452 , Pearson Correlation: 0.8346936866378079 with p-value: 0.0 , Concordance Index: 0.886277037894306\n",
      "Training at Epoch 84 iteration 0 with loss 0.16341259. Total time 1.3319444444444444 hours\n",
      "Validation at Epoch 84 , MSE: 0.24334062460189046 , Pearson Correlation: 0.8385049932255262 with p-value: 0.0 , Concordance Index: 0.8849010233200807\n",
      "Training at Epoch 85 iteration 0 with loss 0.13384336. Total time 1.3458333333333334 hours\n",
      "Validation at Epoch 85 , MSE: 0.2654697827615835 , Pearson Correlation: 0.8266616942111551 with p-value: 0.0 , Concordance Index: 0.8814568064756734\n",
      "Training at Epoch 86 iteration 0 with loss 0.14246255. Total time 1.3597222222222223 hours\n",
      "Validation at Epoch 86 , MSE: 0.25460784878682147 , Pearson Correlation: 0.8280330935836114 with p-value: 0.0 , Concordance Index: 0.8795412991390558\n",
      "Training at Epoch 87 iteration 0 with loss 0.10697791. Total time 1.3741666666666668 hours\n",
      "Validation at Epoch 87 , MSE: 0.25479658511648406 , Pearson Correlation: 0.8286743044554615 with p-value: 0.0 , Concordance Index: 0.8858110323189607\n",
      "Training at Epoch 88 iteration 0 with loss 0.12483522. Total time 1.3880555555555556 hours\n",
      "Validation at Epoch 88 , MSE: 0.27026572349408073 , Pearson Correlation: 0.8275233616686458 with p-value: 0.0 , Concordance Index: 0.8806649490320153\n",
      "Training at Epoch 89 iteration 0 with loss 0.19051574. Total time 1.4016666666666666 hours\n",
      "Validation at Epoch 89 , MSE: 0.24778735284294146 , Pearson Correlation: 0.8354648358236062 with p-value: 0.0 , Concordance Index: 0.8843808924512817\n",
      "Training at Epoch 90 iteration 0 with loss 0.14301905. Total time 1.4155555555555555 hours\n",
      "Validation at Epoch 90 , MSE: 0.28738206892378715 , Pearson Correlation: 0.8239549263689745 with p-value: 0.0 , Concordance Index: 0.8824768262336057\n",
      "Training at Epoch 91 iteration 0 with loss 0.19228674. Total time 1.4294444444444445 hours\n",
      "Validation at Epoch 91 , MSE: 0.25118663265889485 , Pearson Correlation: 0.83065786215578 with p-value: 0.0 , Concordance Index: 0.8817679169022731\n",
      "Training at Epoch 92 iteration 0 with loss 0.10744694. Total time 1.4433333333333334 hours\n",
      "Validation at Epoch 92 , MSE: 0.2667223202887534 , Pearson Correlation: 0.8380538793522141 with p-value: 0.0 , Concordance Index: 0.8747982952732777\n",
      "Training at Epoch 93 iteration 0 with loss 0.14827392. Total time 1.4572222222222222 hours\n",
      "Validation at Epoch 93 , MSE: 0.2372656106540283 , Pearson Correlation: 0.840669199097873 with p-value: 0.0 , Concordance Index: 0.8846449182730071\n",
      "Training at Epoch 94 iteration 0 with loss 0.12775268. Total time 1.471111111111111 hours\n",
      "Validation at Epoch 94 , MSE: 0.24895184511700205 , Pearson Correlation: 0.835128781226633 with p-value: 0.0 , Concordance Index: 0.8898708693710244\n",
      "Training at Epoch 95 iteration 0 with loss 0.10567628. Total time 1.4855555555555555 hours\n",
      "Validation at Epoch 95 , MSE: 0.26150760670703493 , Pearson Correlation: 0.8332145802852453 with p-value: 0.0 , Concordance Index: 0.8858607571820524\n",
      "Training at Epoch 96 iteration 0 with loss 0.11146252. Total time 1.4994444444444444 hours\n",
      "Validation at Epoch 96 , MSE: 0.25830948466670195 , Pearson Correlation: 0.8264614727363643 with p-value: 0.0 , Concordance Index: 0.8765573673105229\n",
      "Training at Epoch 97 iteration 0 with loss 0.112200044. Total time 1.5138888888888888 hours\n",
      "Validation at Epoch 97 , MSE: 0.24045977330411347 , Pearson Correlation: 0.8428097136510696 with p-value: 0.0 , Concordance Index: 0.8811441558984469\n",
      "Training at Epoch 98 iteration 0 with loss 0.16835015. Total time 1.5277777777777777 hours\n",
      "Validation at Epoch 98 , MSE: 0.25362132039187923 , Pearson Correlation: 0.8320138668760527 with p-value: 0.0 , Concordance Index: 0.880697952259731\n",
      "Training at Epoch 99 iteration 0 with loss 0.08821874. Total time 1.541388888888889 hours\n",
      "Validation at Epoch 99 , MSE: 0.2893838200128726 , Pearson Correlation: 0.8306577582224817 with p-value: 0.0 , Concordance Index: 0.8821441536982317\n",
      "Training at Epoch 100 iteration 0 with loss 0.14067915. Total time 1.5552777777777778 hours\n",
      "Validation at Epoch 100 , MSE: 0.25363080769352275 , Pearson Correlation: 0.8315033835308222 with p-value: 0.0 , Concordance Index: 0.8834977260776103\n",
      "--- Go for Testing ---\n",
      "Testing MSE: 0.26517374292696316 , Pearson Correlation: 0.826851344684513 with p-value: 0.0 , Concordance Index: 0.8594282021660382\n",
      "--- Training Finished ---\n"
     ]
    },
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "model = models.model_initialize(**config)\n",
    "model.train(train, val, test)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [],
   "source": [
    "model.save_model('./model_morgan_cnn_davis')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "in total: 30056 drug-target pairs\n",
      "encoding drug...\n",
      "unique drugs: 68\n",
      "drug encoding finished...\n",
      "encoding protein...\n",
      "unique target sequence: 379\n",
      "-- Encoding AAC takes time. Time Reference: 24s for ~100 sequences in a CPU. Calculate your time by the unique target sequence #, instead of the entire dataset.\n",
      "protein encoding finished...\n",
      "splitting dataset...\n",
      "Done.\n",
      "Let's use 1 GPU!\n",
      "--- Data Preparation ---\n",
      "--- Go for Training ---\n",
      "Training at Epoch 1 iteration 0 with loss 30.344112. Total time 0.0 hours\n",
      "Validation at Epoch 1 , MSE: 0.5871785679320654 , Pearson Correlation: 0.5155775224461056 with p-value: 7.684753662319694e-204 , Concordance Index: 0.7743305295257876\n",
      "Training at Epoch 2 iteration 0 with loss 0.66393197. Total time 0.0044444444444444444 hours\n",
      "Validation at Epoch 2 , MSE: 0.5734940690878204 , Pearson Correlation: 0.5703939042601408 with p-value: 4.822717145930956e-259 , Concordance Index: 0.7983808616482692\n",
      "Training at Epoch 3 iteration 0 with loss 0.59895194. Total time 0.008611111111111111 hours\n",
      "Validation at Epoch 3 , MSE: 0.5503240654971949 , Pearson Correlation: 0.5683558925786099 with p-value: 8.412536760702238e-257 , Concordance Index: 0.7961555640141605\n",
      "Training at Epoch 4 iteration 0 with loss 0.5531758. Total time 0.013055555555555556 hours\n",
      "Validation at Epoch 4 , MSE: 0.5899006616535568 , Pearson Correlation: 0.574054921078869 with p-value: 4.137936509145579e-263 , Concordance Index: 0.797618047045001\n",
      "Training at Epoch 5 iteration 0 with loss 0.4553052. Total time 0.0175 hours\n",
      "Validation at Epoch 5 , MSE: 0.554039037924973 , Pearson Correlation: 0.5750278865319588 with p-value: 3.368145645776901e-264 , Concordance Index: 0.7971443407165221\n",
      "Training at Epoch 6 iteration 0 with loss 0.67134416. Total time 0.021666666666666667 hours\n",
      "Validation at Epoch 6 , MSE: 0.5865613914436287 , Pearson Correlation: 0.5781076478624436 with p-value: 1.1346198991183974e-267 , Concordance Index: 0.7989205744321795\n",
      "Training at Epoch 7 iteration 0 with loss 0.69418997. Total time 0.026111111111111113 hours\n",
      "Validation at Epoch 7 , MSE: 0.5891650519911528 , Pearson Correlation: 0.5912904087093155 with p-value: 5.803972179974503e-283 , Concordance Index: 0.801720568271577\n",
      "Training at Epoch 8 iteration 0 with loss 0.6385387. Total time 0.030555555555555555 hours\n",
      "Validation at Epoch 8 , MSE: 0.5130412786826856 , Pearson Correlation: 0.6055948130248956 with p-value: 2.247198153451451e-300 , Concordance Index: 0.8046688566141769\n",
      "Training at Epoch 9 iteration 0 with loss 0.48510918. Total time 0.035 hours\n",
      "Validation at Epoch 9 , MSE: 0.48859055103780813 , Pearson Correlation: 0.6251875948924523 with p-value: 0.0 , Concordance Index: 0.8098789661628907\n",
      "Training at Epoch 10 iteration 0 with loss 0.54696643. Total time 0.03916666666666667 hours\n",
      "Validation at Epoch 10 , MSE: 0.4738949066205763 , Pearson Correlation: 0.6425765686000281 with p-value: 0.0 , Concordance Index: 0.8186459435732815\n",
      "Training at Epoch 11 iteration 0 with loss 0.40366882. Total time 0.043611111111111114 hours\n",
      "Validation at Epoch 11 , MSE: 0.5189966849833593 , Pearson Correlation: 0.6519976909797497 with p-value: 0.0 , Concordance Index: 0.8215247051161604\n",
      "Training at Epoch 12 iteration 0 with loss 0.5482819. Total time 0.04805555555555555 hours\n",
      "Validation at Epoch 12 , MSE: 0.5057613842447141 , Pearson Correlation: 0.6574895943680322 with p-value: 0.0 , Concordance Index: 0.8252575901923208\n",
      "Training at Epoch 13 iteration 0 with loss 0.49203712. Total time 0.0525 hours\n",
      "Validation at Epoch 13 , MSE: 0.48037336018532284 , Pearson Correlation: 0.6649186947636591 with p-value: 0.0 , Concordance Index: 0.8273158914941882\n",
      "Training at Epoch 14 iteration 0 with loss 0.614975. Total time 0.056666666666666664 hours\n",
      "Validation at Epoch 14 , MSE: 0.4657743946176623 , Pearson Correlation: 0.6619215092807821 with p-value: 0.0 , Concordance Index: 0.8246371295112662\n",
      "Training at Epoch 15 iteration 0 with loss 0.47740972. Total time 0.06111111111111111 hours\n",
      "Validation at Epoch 15 , MSE: 0.5164936499895084 , Pearson Correlation: 0.6632482209368676 with p-value: 0.0 , Concordance Index: 0.8281662746616619\n",
      "Training at Epoch 16 iteration 0 with loss 0.57113814. Total time 0.06555555555555556 hours\n",
      "Validation at Epoch 16 , MSE: 0.4466614835191405 , Pearson Correlation: 0.6664556577936925 with p-value: 0.0 , Concordance Index: 0.8282712249257977\n",
      "Training at Epoch 17 iteration 0 with loss 0.44867527. Total time 0.07 hours\n",
      "Validation at Epoch 17 , MSE: 0.4522101980503286 , Pearson Correlation: 0.665999527051021 with p-value: 0.0 , Concordance Index: 0.8304375567930543\n",
      "Training at Epoch 18 iteration 0 with loss 0.47729942. Total time 0.07416666666666667 hours\n",
      "Validation at Epoch 18 , MSE: 0.4369137651765507 , Pearson Correlation: 0.6739119168436671 with p-value: 0.0 , Concordance Index: 0.8336481107852348\n",
      "Training at Epoch 19 iteration 0 with loss 0.4101962. Total time 0.07861111111111112 hours\n",
      "Validation at Epoch 19 , MSE: 0.4446273910091521 , Pearson Correlation: 0.6712693660914333 with p-value: 0.0 , Concordance Index: 0.8321037797496595\n",
      "Training at Epoch 20 iteration 0 with loss 0.35428372. Total time 0.08305555555555555 hours\n",
      "Validation at Epoch 20 , MSE: 0.5139718817929543 , Pearson Correlation: 0.6685814858126908 with p-value: 0.0 , Concordance Index: 0.8331807850807809\n",
      "Training at Epoch 21 iteration 0 with loss 0.5414719. Total time 0.0875 hours\n",
      "Validation at Epoch 21 , MSE: 0.44502358372190126 , Pearson Correlation: 0.6684893147857235 with p-value: 0.0 , Concordance Index: 0.8260252452689874\n",
      "Training at Epoch 22 iteration 0 with loss 0.4437062. Total time 0.09194444444444444 hours\n",
      "Validation at Epoch 22 , MSE: 0.4738691762476649 , Pearson Correlation: 0.6686361573606233 with p-value: 0.0 , Concordance Index: 0.8269242531919622\n",
      "Training at Epoch 23 iteration 0 with loss 0.43982637. Total time 0.0961111111111111 hours\n",
      "Validation at Epoch 23 , MSE: 0.45553836051364377 , Pearson Correlation: 0.6698597146160677 with p-value: 0.0 , Concordance Index: 0.8296580205544102\n",
      "Training at Epoch 24 iteration 0 with loss 0.4763052. Total time 0.10055555555555555 hours\n",
      "Validation at Epoch 24 , MSE: 0.43318685211554186 , Pearson Correlation: 0.6805278052955906 with p-value: 0.0 , Concordance Index: 0.836243044569759\n",
      "Training at Epoch 25 iteration 0 with loss 0.39886507. Total time 0.105 hours\n",
      "Validation at Epoch 25 , MSE: 0.47125128428053775 , Pearson Correlation: 0.69310663899616 with p-value: 0.0 , Concordance Index: 0.8368126802801314\n",
      "Training at Epoch 26 iteration 0 with loss 0.4418065. Total time 0.10944444444444444 hours\n",
      "Validation at Epoch 26 , MSE: 0.4065471264625851 , Pearson Correlation: 0.7034794368796744 with p-value: 0.0 , Concordance Index: 0.8441077137344032\n",
      "Training at Epoch 27 iteration 0 with loss 0.42781278. Total time 0.11361111111111111 hours\n",
      "Validation at Epoch 27 , MSE: 0.40722576684050943 , Pearson Correlation: 0.7026152229088193 with p-value: 0.0 , Concordance Index: 0.8373486526982339\n",
      "Training at Epoch 28 iteration 0 with loss 0.47293398. Total time 0.11805555555555555 hours\n",
      "Validation at Epoch 28 , MSE: 0.39447321664835955 , Pearson Correlation: 0.7135408530754949 with p-value: 0.0 , Concordance Index: 0.8423594227515451\n",
      "Training at Epoch 29 iteration 0 with loss 0.33524495. Total time 0.1225 hours\n",
      "Validation at Epoch 29 , MSE: 0.3988625299076538 , Pearson Correlation: 0.7164245289766659 with p-value: 0.0 , Concordance Index: 0.8471008864666965\n",
      "Training at Epoch 30 iteration 0 with loss 0.35249266. Total time 0.12694444444444444 hours\n",
      "Validation at Epoch 30 , MSE: 0.4088338674225781 , Pearson Correlation: 0.7269230130577412 with p-value: 0.0 , Concordance Index: 0.8393906724077614\n",
      "Training at Epoch 31 iteration 0 with loss 0.5839012. Total time 0.1313888888888889 hours\n",
      "Validation at Epoch 31 , MSE: 0.4066920724146899 , Pearson Correlation: 0.7397980771217931 with p-value: 0.0 , Concordance Index: 0.8491279447129929\n",
      "Training at Epoch 32 iteration 0 with loss 0.38922206. Total time 0.13555555555555557 hours\n",
      "Validation at Epoch 32 , MSE: 0.5444221596171087 , Pearson Correlation: 0.7468211283622436 with p-value: 0.0 , Concordance Index: 0.8451693175592573\n",
      "Training at Epoch 33 iteration 0 with loss 0.48796588. Total time 0.14 hours\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Validation at Epoch 33 , MSE: 0.37585065433763826 , Pearson Correlation: 0.7430181751660546 with p-value: 0.0 , Concordance Index: 0.8493402654779637\n",
      "Training at Epoch 34 iteration 0 with loss 0.32552582. Total time 0.14444444444444443 hours\n",
      "Validation at Epoch 34 , MSE: 0.34821299150375407 , Pearson Correlation: 0.755460136967872 with p-value: 0.0 , Concordance Index: 0.8518489508273909\n",
      "Training at Epoch 35 iteration 0 with loss 0.3373136. Total time 0.14888888888888888 hours\n",
      "Validation at Epoch 35 , MSE: 0.3338728508992281 , Pearson Correlation: 0.763647533378427 with p-value: 0.0 , Concordance Index: 0.850279977381788\n",
      "Training at Epoch 36 iteration 0 with loss 0.27944204. Total time 0.15333333333333332 hours\n",
      "Validation at Epoch 36 , MSE: 0.3938836785190391 , Pearson Correlation: 0.7662814544363088 with p-value: 0.0 , Concordance Index: 0.8405955102409015\n",
      "Training at Epoch 37 iteration 0 with loss 0.48079798. Total time 0.15777777777777777 hours\n",
      "Validation at Epoch 37 , MSE: 0.3858817234182544 , Pearson Correlation: 0.7630938242305442 with p-value: 0.0 , Concordance Index: 0.8479143060191286\n",
      "Training at Epoch 38 iteration 0 with loss 0.4124031. Total time 0.16194444444444445 hours\n",
      "Validation at Epoch 38 , MSE: 0.41445080326117995 , Pearson Correlation: 0.7753316172615943 with p-value: 0.0 , Concordance Index: 0.8479316877190589\n",
      "Training at Epoch 39 iteration 0 with loss 0.43197143. Total time 0.1663888888888889 hours\n",
      "Validation at Epoch 39 , MSE: 0.3347080707491996 , Pearson Correlation: 0.7670537317294487 with p-value: 0.0 , Concordance Index: 0.8581140635554158\n",
      "Training at Epoch 40 iteration 0 with loss 0.3691225. Total time 0.17083333333333334 hours\n",
      "Validation at Epoch 40 , MSE: 0.33578275226335724 , Pearson Correlation: 0.7674610408251963 with p-value: 0.0 , Concordance Index: 0.8523263975216776\n",
      "Training at Epoch 41 iteration 0 with loss 0.31288147. Total time 0.17527777777777778 hours\n",
      "Validation at Epoch 41 , MSE: 0.3934079506197139 , Pearson Correlation: 0.7769249866097533 with p-value: 0.0 , Concordance Index: 0.8593877681237225\n",
      "Training at Epoch 42 iteration 0 with loss 0.33494884. Total time 0.17944444444444443 hours\n",
      "Validation at Epoch 42 , MSE: 0.31316247460104757 , Pearson Correlation: 0.7814397146125542 with p-value: 0.0 , Concordance Index: 0.8647210897225749\n",
      "Training at Epoch 43 iteration 0 with loss 0.25371218. Total time 0.18388888888888888 hours\n",
      "Validation at Epoch 43 , MSE: 0.33692473160295594 , Pearson Correlation: 0.7760009682809649 with p-value: 0.0 , Concordance Index: 0.8584157130567369\n",
      "Training at Epoch 44 iteration 0 with loss 0.23946173. Total time 0.18833333333333332 hours\n",
      "Validation at Epoch 44 , MSE: 0.3195544830056975 , Pearson Correlation: 0.7848537203987103 with p-value: 0.0 , Concordance Index: 0.8616473891146554\n",
      "Training at Epoch 45 iteration 0 with loss 0.31021565. Total time 0.1925 hours\n",
      "Validation at Epoch 45 , MSE: 0.34134081288486123 , Pearson Correlation: 0.7745413144561385 with p-value: 0.0 , Concordance Index: 0.8568828231401031\n",
      "Training at Epoch 46 iteration 0 with loss 0.25914916. Total time 0.19694444444444445 hours\n",
      "Validation at Epoch 46 , MSE: 0.3752501351812757 , Pearson Correlation: 0.780800341543189 with p-value: 0.0 , Concordance Index: 0.8554458626053628\n",
      "Training at Epoch 47 iteration 0 with loss 0.41949973. Total time 0.2011111111111111 hours\n",
      "Validation at Epoch 47 , MSE: 0.37355370585330666 , Pearson Correlation: 0.7865163835419686 with p-value: 0.0 , Concordance Index: 0.8593545448744887\n",
      "Training at Epoch 48 iteration 0 with loss 0.32643098. Total time 0.20555555555555555 hours\n",
      "Validation at Epoch 48 , MSE: 0.2990297432296946 , Pearson Correlation: 0.7919762457300722 with p-value: 0.0 , Concordance Index: 0.8630352848508585\n",
      "Training at Epoch 49 iteration 0 with loss 0.23251095. Total time 0.21 hours\n",
      "Validation at Epoch 49 , MSE: 0.30458814340301715 , Pearson Correlation: 0.7914803715048424 with p-value: 0.0 , Concordance Index: 0.858278859672476\n",
      "Training at Epoch 50 iteration 0 with loss 0.3289945. Total time 0.21416666666666667 hours\n",
      "Validation at Epoch 50 , MSE: 0.29269005151964145 , Pearson Correlation: 0.7982718251348996 with p-value: 0.0 , Concordance Index: 0.869325260010429\n",
      "Training at Epoch 51 iteration 0 with loss 0.275999. Total time 0.21861111111111112 hours\n",
      "Validation at Epoch 51 , MSE: 0.3391686027200722 , Pearson Correlation: 0.7896557923738026 with p-value: 0.0 , Concordance Index: 0.8626737894966128\n",
      "Training at Epoch 52 iteration 0 with loss 0.31899068. Total time 0.22277777777777777 hours\n",
      "Validation at Epoch 52 , MSE: 0.3026668486363418 , Pearson Correlation: 0.7929769017833761 with p-value: 0.0 , Concordance Index: 0.8692231700260286\n",
      "Training at Epoch 53 iteration 0 with loss 0.2882552. Total time 0.22722222222222221 hours\n",
      "Validation at Epoch 53 , MSE: 0.2970679004784329 , Pearson Correlation: 0.7948365276309147 with p-value: 0.0 , Concordance Index: 0.8672988618286869\n",
      "Training at Epoch 54 iteration 0 with loss 0.24811225. Total time 0.23166666666666666 hours\n",
      "Validation at Epoch 54 , MSE: 0.31049440212079804 , Pearson Correlation: 0.7881186010223606 with p-value: 0.0 , Concordance Index: 0.8659650913859376\n",
      "Training at Epoch 55 iteration 0 with loss 0.23750612. Total time 0.23583333333333334 hours\n",
      "Validation at Epoch 55 , MSE: 0.31674604790886396 , Pearson Correlation: 0.7947721495118657 with p-value: 0.0 , Concordance Index: 0.8668636592658762\n",
      "Training at Epoch 56 iteration 0 with loss 0.3142532. Total time 0.24027777777777778 hours\n",
      "Validation at Epoch 56 , MSE: 0.3574192836851109 , Pearson Correlation: 0.7922808165394308 with p-value: 0.0 , Concordance Index: 0.8674200936851624\n",
      "Training at Epoch 57 iteration 0 with loss 0.30781016. Total time 0.24472222222222223 hours\n",
      "Validation at Epoch 57 , MSE: 0.34331001013218954 , Pearson Correlation: 0.7820586390709806 with p-value: 0.0 , Concordance Index: 0.8594876578929419\n",
      "Training at Epoch 58 iteration 0 with loss 0.33629936. Total time 0.24916666666666668 hours\n",
      "Validation at Epoch 58 , MSE: 0.32489989687182746 , Pearson Correlation: 0.8009342355436146 with p-value: 0.0 , Concordance Index: 0.870603585030616\n",
      "Training at Epoch 59 iteration 0 with loss 0.30637395. Total time 0.2536111111111111 hours\n",
      "Validation at Epoch 59 , MSE: 0.3006567676022585 , Pearson Correlation: 0.7900040357499544 with p-value: 0.0 , Concordance Index: 0.8688240509921871\n",
      "Training at Epoch 60 iteration 0 with loss 0.2539772. Total time 0.2577777777777778 hours\n",
      "Validation at Epoch 60 , MSE: 0.29836430791032953 , Pearson Correlation: 0.8011464415376919 with p-value: 0.0 , Concordance Index: 0.8718304250155665\n",
      "Training at Epoch 61 iteration 0 with loss 0.21069492. Total time 0.26222222222222225 hours\n",
      "Validation at Epoch 61 , MSE: 0.29892501506304936 , Pearson Correlation: 0.7986274580212467 with p-value: 0.0 , Concordance Index: 0.8667840114763223\n",
      "Training at Epoch 62 iteration 0 with loss 0.28070056. Total time 0.26666666666666666 hours\n",
      "Validation at Epoch 62 , MSE: 0.29351024157643274 , Pearson Correlation: 0.802682574030853 with p-value: 0.0 , Concordance Index: 0.8676038116527797\n",
      "Training at Epoch 63 iteration 0 with loss 0.26736435. Total time 0.27111111111111114 hours\n",
      "Validation at Epoch 63 , MSE: 0.3047729952260166 , Pearson Correlation: 0.7930471140243978 with p-value: 0.0 , Concordance Index: 0.8558744645226303\n",
      "Training at Epoch 64 iteration 0 with loss 0.2034364. Total time 0.27555555555555555 hours\n",
      "Validation at Epoch 64 , MSE: 0.30804136990765485 , Pearson Correlation: 0.8111559553521754 with p-value: 0.0 , Concordance Index: 0.8745978556702846\n",
      "Training at Epoch 65 iteration 0 with loss 0.21965308. Total time 0.28 hours\n",
      "Validation at Epoch 65 , MSE: 0.28700097371333305 , Pearson Correlation: 0.8088907911174562 with p-value: 0.0 , Concordance Index: 0.872065187975384\n",
      "Training at Epoch 66 iteration 0 with loss 0.25769615. Total time 0.2841666666666667 hours\n",
      "Validation at Epoch 66 , MSE: 0.3064912110129096 , Pearson Correlation: 0.798362179992923 with p-value: 0.0 , Concordance Index: 0.868251114959043\n",
      "Training at Epoch 67 iteration 0 with loss 0.22457175. Total time 0.2886111111111111 hours\n",
      "Validation at Epoch 67 , MSE: 0.2909465250643273 , Pearson Correlation: 0.8073816442538777 with p-value: 0.0 , Concordance Index: 0.8753171060129681\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Training at Epoch 68 iteration 0 with loss 0.31294996. Total time 0.29305555555555557 hours\n",
      "Validation at Epoch 68 , MSE: 0.2903028030694549 , Pearson Correlation: 0.8033908863788942 with p-value: 0.0 , Concordance Index: 0.8722009412520545\n",
      "Training at Epoch 69 iteration 0 with loss 0.28152618. Total time 0.2972222222222222 hours\n",
      "Validation at Epoch 69 , MSE: 0.2969954949737917 , Pearson Correlation: 0.8041271441036234 with p-value: 0.0 , Concordance Index: 0.868046934990242\n",
      "Training at Epoch 70 iteration 0 with loss 0.2317029. Total time 0.3016666666666667 hours\n",
      "Validation at Epoch 70 , MSE: 0.29114854334707446 , Pearson Correlation: 0.8118166642733508 with p-value: 0.0 , Concordance Index: 0.8658500201319689\n",
      "Training at Epoch 71 iteration 0 with loss 0.26556963. Total time 0.3061111111111111 hours\n",
      "Validation at Epoch 71 , MSE: 0.28978233863216074 , Pearson Correlation: 0.8077034195791695 with p-value: 0.0 , Concordance Index: 0.871406003507143\n",
      "Training at Epoch 72 iteration 0 with loss 0.21444689. Total time 0.31055555555555553 hours\n",
      "Validation at Epoch 72 , MSE: 0.28446818260010165 , Pearson Correlation: 0.8029231613652782 with p-value: 0.0 , Concordance Index: 0.8695408810981714\n",
      "Training at Epoch 73 iteration 0 with loss 0.21859646. Total time 0.31472222222222224 hours\n",
      "Validation at Epoch 73 , MSE: 0.31218044956875296 , Pearson Correlation: 0.8049911652415149 with p-value: 0.0 , Concordance Index: 0.8654652024968041\n",
      "Training at Epoch 74 iteration 0 with loss 0.2494188. Total time 0.31916666666666665 hours\n",
      "Validation at Epoch 74 , MSE: 0.2629602561846028 , Pearson Correlation: 0.8203007205378019 with p-value: 0.0 , Concordance Index: 0.877789487811908\n",
      "Training at Epoch 75 iteration 0 with loss 0.23628084. Total time 0.3236111111111111 hours\n",
      "Validation at Epoch 75 , MSE: 0.29078801508700625 , Pearson Correlation: 0.7994608666955022 with p-value: 0.0 , Concordance Index: 0.8688495734882872\n",
      "Training at Epoch 76 iteration 0 with loss 0.20156291. Total time 0.3277777777777778 hours\n",
      "Validation at Epoch 76 , MSE: 0.2661305291745364 , Pearson Correlation: 0.8179117659895045 with p-value: 0.0 , Concordance Index: 0.8790821142307718\n",
      "Training at Epoch 77 iteration 0 with loss 0.19257155. Total time 0.3322222222222222 hours\n",
      "Validation at Epoch 77 , MSE: 0.27833009762563976 , Pearson Correlation: 0.8127299840833518 with p-value: 0.0 , Concordance Index: 0.8733089696172286\n",
      "Training at Epoch 78 iteration 0 with loss 0.2449717. Total time 0.33666666666666667 hours\n",
      "Validation at Epoch 78 , MSE: 0.30127464769968554 , Pearson Correlation: 0.8142499539317105 with p-value: 0.0 , Concordance Index: 0.8764596777564846\n",
      "Training at Epoch 79 iteration 0 with loss 0.25102815. Total time 0.3411111111111111 hours\n",
      "Validation at Epoch 79 , MSE: 0.28047173213420407 , Pearson Correlation: 0.8225966955490241 with p-value: 0.0 , Concordance Index: 0.8781340415092596\n",
      "Training at Epoch 80 iteration 0 with loss 0.09881236. Total time 0.3452777777777778 hours\n",
      "Validation at Epoch 80 , MSE: 0.29019934056619107 , Pearson Correlation: 0.8148573791688782 with p-value: 0.0 , Concordance Index: 0.8725923595327623\n",
      "Training at Epoch 81 iteration 0 with loss 0.20906165. Total time 0.3497222222222222 hours\n",
      "Validation at Epoch 81 , MSE: 0.27618757950059164 , Pearson Correlation: 0.8148723897267781 with p-value: 0.0 , Concordance Index: 0.8766554969075976\n",
      "Training at Epoch 82 iteration 0 with loss 0.18693712. Total time 0.3541666666666667 hours\n",
      "Validation at Epoch 82 , MSE: 0.26504252346427987 , Pearson Correlation: 0.8192617602013436 with p-value: 0.0 , Concordance Index: 0.8757705703617814\n",
      "Training at Epoch 83 iteration 0 with loss 0.20043385. Total time 0.3586111111111111 hours\n",
      "Validation at Epoch 83 , MSE: 0.2650262049921405 , Pearson Correlation: 0.8179812116304032 with p-value: 0.0 , Concordance Index: 0.8775562650027172\n",
      "Training at Epoch 84 iteration 0 with loss 0.13800223. Total time 0.36277777777777775 hours\n",
      "Validation at Epoch 84 , MSE: 0.27211863768147726 , Pearson Correlation: 0.8192491787532137 with p-value: 0.0 , Concordance Index: 0.874685204212972\n",
      "Training at Epoch 85 iteration 0 with loss 0.18949619. Total time 0.3672222222222222 hours\n",
      "Validation at Epoch 85 , MSE: 0.25875804967489946 , Pearson Correlation: 0.8247073909141809 with p-value: 0.0 , Concordance Index: 0.8797736418621741\n",
      "Training at Epoch 86 iteration 0 with loss 0.17556423. Total time 0.37166666666666665 hours\n",
      "Validation at Epoch 86 , MSE: 0.30898528834594124 , Pearson Correlation: 0.8223258881136659 with p-value: 0.0 , Concordance Index: 0.8821727564955852\n",
      "Training at Epoch 87 iteration 0 with loss 0.19816267. Total time 0.3761111111111111 hours\n",
      "Validation at Epoch 87 , MSE: 0.26136972341142495 , Pearson Correlation: 0.8254369769766433 with p-value: 0.0 , Concordance Index: 0.8818431642614648\n",
      "Training at Epoch 88 iteration 0 with loss 0.21058886. Total time 0.38027777777777777 hours\n",
      "Validation at Epoch 88 , MSE: 0.2714494123511459 , Pearson Correlation: 0.8147305732311516 with p-value: 0.0 , Concordance Index: 0.8790178679474853\n",
      "Training at Epoch 89 iteration 0 with loss 0.17819574. Total time 0.38472222222222224 hours\n",
      "Validation at Epoch 89 , MSE: 0.2693655883560272 , Pearson Correlation: 0.815051179672085 with p-value: 0.0 , Concordance Index: 0.8779589043808484\n",
      "Training at Epoch 90 iteration 0 with loss 0.15393604. Total time 0.38916666666666666 hours\n",
      "Validation at Epoch 90 , MSE: 0.28031968227736337 , Pearson Correlation: 0.812530900792697 with p-value: 0.0 , Concordance Index: 0.8797751820128008\n",
      "Training at Epoch 91 iteration 0 with loss 0.18740273. Total time 0.3933333333333333 hours\n",
      "Validation at Epoch 91 , MSE: 0.284266553229245 , Pearson Correlation: 0.8221320593363013 with p-value: 0.0 , Concordance Index: 0.8738860860592166\n",
      "Training at Epoch 92 iteration 0 with loss 0.19024488. Total time 0.3977777777777778 hours\n",
      "Validation at Epoch 92 , MSE: 0.25962137916074196 , Pearson Correlation: 0.8228276718354811 with p-value: 0.0 , Concordance Index: 0.8794341486597389\n",
      "Training at Epoch 93 iteration 0 with loss 0.1613679. Total time 0.4022222222222222 hours\n",
      "Validation at Epoch 93 , MSE: 0.27950512616985945 , Pearson Correlation: 0.8265434694882794 with p-value: 0.0 , Concordance Index: 0.8762304153346198\n",
      "Training at Epoch 94 iteration 0 with loss 0.24315447. Total time 0.4066666666666667 hours\n",
      "Validation at Epoch 94 , MSE: 0.27398109198225534 , Pearson Correlation: 0.814628520643298 with p-value: 0.0 , Concordance Index: 0.8789032367365528\n",
      "Training at Epoch 95 iteration 0 with loss 0.14922644. Total time 0.41083333333333333 hours\n",
      "Validation at Epoch 95 , MSE: 0.2734116521199928 , Pearson Correlation: 0.8200270251788839 with p-value: 0.0 , Concordance Index: 0.8769707877430413\n",
      "Training at Epoch 96 iteration 0 with loss 0.17632902. Total time 0.4152777777777778 hours\n",
      "Validation at Epoch 96 , MSE: 0.2670644647495692 , Pearson Correlation: 0.8298669629202706 with p-value: 0.0 , Concordance Index: 0.8815043311235838\n",
      "Training at Epoch 97 iteration 0 with loss 0.19805968. Total time 0.4197222222222222 hours\n",
      "Validation at Epoch 97 , MSE: 0.2625806435950018 , Pearson Correlation: 0.8234930910712607 with p-value: 0.0 , Concordance Index: 0.8744849846314969\n",
      "Training at Epoch 98 iteration 0 with loss 0.14899276. Total time 0.42388888888888887 hours\n",
      "Validation at Epoch 98 , MSE: 0.26438410230863624 , Pearson Correlation: 0.8231421020259773 with p-value: 0.0 , Concordance Index: 0.874628218639783\n",
      "Training at Epoch 99 iteration 0 with loss 0.16040963. Total time 0.42833333333333334 hours\n",
      "Validation at Epoch 99 , MSE: 0.26936846267864806 , Pearson Correlation: 0.8256708720455511 with p-value: 0.0 , Concordance Index: 0.886811910204818\n",
      "Training at Epoch 100 iteration 0 with loss 0.15801872. Total time 0.43277777777777776 hours\n",
      "Validation at Epoch 100 , MSE: 0.2551500270142986 , Pearson Correlation: 0.8265444504951387 with p-value: 0.0 , Concordance Index: 0.8862563558716042\n",
      "--- Go for Testing ---\n",
      "Testing MSE: 0.2821852085174959 , Pearson Correlation: 0.8112127207005981 with p-value: 0.0 , Concordance Index: 0.8556253615248146\n",
      "--- Training Finished ---\n"
     ]
    },
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "drug_encoding = 'Morgan'\n",
    "target_encoding = 'AAC'\n",
    "train, val, test = data_process(X_drug, X_target, y, \n",
    "                                drug_encoding, target_encoding, \n",
    "                                split_method='random',frac=[0.7,0.1,0.2], random_seed = 1)\n",
    "\n",
    "config = generate_config(drug_encoding = drug_encoding, \n",
    "                         target_encoding = target_encoding, \n",
    "                         cls_hidden_dims = [1024,1024,512], \n",
    "                         train_epoch = 100, \n",
    "                         LR = 0.001, \n",
    "                         batch_size = 256\n",
    "                        )\n",
    "model = models.model_initialize(**config)\n",
    "model.train(train, val, test)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "metadata": {},
   "outputs": [],
   "source": [
    "model.save_model('./model_morgan_aac_davis')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "in total: 30056 drug-target pairs\n",
      "encoding drug...\n",
      "unique drugs: 68\n",
      "drug encoding finished...\n",
      "encoding protein...\n",
      "unique target sequence: 379\n",
      "-- Encoding AAC takes time. Time Reference: 24s for ~100 sequences in a CPU. Calculate your time by the unique target sequence #, instead of the entire dataset.\n",
      "protein encoding finished...\n",
      "splitting dataset...\n",
      "Done.\n",
      "Let's use 1 GPU!\n",
      "--- Data Preparation ---\n",
      "--- Go for Training ---\n",
      "Training at Epoch 1 iteration 0 with loss 28.809708. Total time 0.0 hours\n",
      "Validation at Epoch 1 , MSE: 0.6990874172339071 , Pearson Correlation: 0.42921889210830116 with p-value: 5.0743681438098573e-135 , Concordance Index: 0.7258030914286687\n",
      "Training at Epoch 2 iteration 0 with loss 0.7004984. Total time 0.0044444444444444444 hours\n",
      "Validation at Epoch 2 , MSE: 0.6186377116105821 , Pearson Correlation: 0.5604411636287655 with p-value: 3.043390900374387e-248 , Concordance Index: 0.7892900178675859\n",
      "Training at Epoch 3 iteration 0 with loss 0.6513033. Total time 0.009166666666666667 hours\n",
      "Validation at Epoch 3 , MSE: 0.5633596907641713 , Pearson Correlation: 0.5688480892967871 with p-value: 2.426559133993393e-257 , Concordance Index: 0.7989440173723075\n",
      "Training at Epoch 4 iteration 0 with loss 0.49628398. Total time 0.01361111111111111 hours\n",
      "Validation at Epoch 4 , MSE: 0.562830101290724 , Pearson Correlation: 0.575463679902395 with p-value: 1.09209705694673e-264 , Concordance Index: 0.8010745009763625\n",
      "Training at Epoch 5 iteration 0 with loss 0.51918864. Total time 0.018055555555555554 hours\n",
      "Validation at Epoch 5 , MSE: 0.5614245941809622 , Pearson Correlation: 0.576067798948393 with p-value: 2.2855221290376806e-265 , Concordance Index: 0.8017374927990266\n",
      "Training at Epoch 6 iteration 0 with loss 0.454529. Total time 0.0225 hours\n",
      "Validation at Epoch 6 , MSE: 0.5533386706384522 , Pearson Correlation: 0.5836853056699008 with p-value: 4.685092011150113e-274 , Concordance Index: 0.8028896485488209\n",
      "Training at Epoch 7 iteration 0 with loss 0.54761994. Total time 0.026944444444444444 hours\n",
      "Validation at Epoch 7 , MSE: 0.5613997038396137 , Pearson Correlation: 0.5874191064221947 with p-value: 2.124743868852091e-278 , Concordance Index: 0.7999494239439627\n",
      "Training at Epoch 8 iteration 0 with loss 0.5061185. Total time 0.03138888888888889 hours\n",
      "Validation at Epoch 8 , MSE: 0.5660978362037901 , Pearson Correlation: 0.5857854818750491 with p-value: 1.7163667964147432e-276 , Concordance Index: 0.7970004642689773\n",
      "Training at Epoch 9 iteration 0 with loss 0.5978444. Total time 0.035833333333333335 hours\n",
      "Validation at Epoch 9 , MSE: 0.5507273762946099 , Pearson Correlation: 0.6212634195289679 with p-value: 1.7065e-320 , Concordance Index: 0.8082315806851876\n",
      "Training at Epoch 10 iteration 0 with loss 0.61521757. Total time 0.04055555555555555 hours\n",
      "Validation at Epoch 10 , MSE: 0.5446203622134556 , Pearson Correlation: 0.6247751131377731 with p-value: 0.0 , Concordance Index: 0.804048573977964\n",
      "Training at Epoch 11 iteration 0 with loss 0.40035033. Total time 0.045 hours\n",
      "Validation at Epoch 11 , MSE: 0.4955687029825008 , Pearson Correlation: 0.6499514825154847 with p-value: 0.0 , Concordance Index: 0.8260312514603946\n",
      "Training at Epoch 12 iteration 0 with loss 0.57024324. Total time 0.049444444444444444 hours\n",
      "Validation at Epoch 12 , MSE: 0.49129480398083275 , Pearson Correlation: 0.6602308518875327 with p-value: 0.0 , Concordance Index: 0.8253842011407128\n",
      "Training at Epoch 13 iteration 0 with loss 0.49347425. Total time 0.05388888888888889 hours\n",
      "Validation at Epoch 13 , MSE: 0.49865103874853944 , Pearson Correlation: 0.6408019332088858 with p-value: 0.0 , Concordance Index: 0.8128491571312457\n",
      "Training at Epoch 14 iteration 0 with loss 0.4667232. Total time 0.058333333333333334 hours\n",
      "Validation at Epoch 14 , MSE: 0.4993827713616199 , Pearson Correlation: 0.6506829845142631 with p-value: 0.0 , Concordance Index: 0.8186828737157809\n",
      "Training at Epoch 15 iteration 0 with loss 0.54945886. Total time 0.06277777777777778 hours\n",
      "Validation at Epoch 15 , MSE: 0.6334613943603782 , Pearson Correlation: 0.6671637221848267 with p-value: 0.0 , Concordance Index: 0.8301452511136123\n",
      "Training at Epoch 16 iteration 0 with loss 0.41405922. Total time 0.0675 hours\n",
      "Validation at Epoch 16 , MSE: 0.46653884775916193 , Pearson Correlation: 0.6652508929007905 with p-value: 0.0 , Concordance Index: 0.8296534666654437\n",
      "Training at Epoch 17 iteration 0 with loss 0.55768716. Total time 0.07194444444444445 hours\n",
      "Validation at Epoch 17 , MSE: 0.48489918901796164 , Pearson Correlation: 0.6655548421338082 with p-value: 0.0 , Concordance Index: 0.8268940580122213\n",
      "Training at Epoch 18 iteration 0 with loss 0.4416642. Total time 0.0763888888888889 hours\n",
      "Validation at Epoch 18 , MSE: 0.46781797830826477 , Pearson Correlation: 0.6622701169338041 with p-value: 0.0 , Concordance Index: 0.8296403640602528\n",
      "Training at Epoch 19 iteration 0 with loss 0.49832553. Total time 0.08083333333333333 hours\n",
      "Validation at Epoch 19 , MSE: 0.6495041268556757 , Pearson Correlation: 0.6677289347799233 with p-value: 0.0 , Concordance Index: 0.828192089433142\n",
      "Training at Epoch 20 iteration 0 with loss 0.64047587. Total time 0.08527777777777777 hours\n",
      "Validation at Epoch 20 , MSE: 0.5009053111662624 , Pearson Correlation: 0.673688756121804 with p-value: 0.0 , Concordance Index: 0.8308375054212029\n",
      "Training at Epoch 21 iteration 0 with loss 0.43867072. Total time 0.08972222222222222 hours\n",
      "Validation at Epoch 21 , MSE: 0.4660603881267712 , Pearson Correlation: 0.6775786880894072 with p-value: 0.0 , Concordance Index: 0.8335305275414577\n",
      "Training at Epoch 22 iteration 0 with loss 0.5643902. Total time 0.09416666666666666 hours\n",
      "Validation at Epoch 22 , MSE: 0.4958392697971219 , Pearson Correlation: 0.6803993504484105 with p-value: 0.0 , Concordance Index: 0.8339216403064088\n",
      "Training at Epoch 23 iteration 0 with loss 0.34292927. Total time 0.09861111111111111 hours\n",
      "Validation at Epoch 23 , MSE: 0.5492569894682554 , Pearson Correlation: 0.6974267784398939 with p-value: 0.0 , Concordance Index: 0.8348047558962816\n",
      "Training at Epoch 24 iteration 0 with loss 0.56552404. Total time 0.10305555555555555 hours\n",
      "Validation at Epoch 24 , MSE: 0.461848170705116 , Pearson Correlation: 0.7166550918757064 with p-value: 0.0 , Concordance Index: 0.8342219083420357\n",
      "Training at Epoch 25 iteration 0 with loss 0.39459735. Total time 0.1075 hours\n",
      "Validation at Epoch 25 , MSE: 0.400977065254469 , Pearson Correlation: 0.7233067369861492 with p-value: 0.0 , Concordance Index: 0.8405109404569577\n",
      "Training at Epoch 26 iteration 0 with loss 0.32052127. Total time 0.11194444444444444 hours\n",
      "Validation at Epoch 26 , MSE: 0.3850467236802341 , Pearson Correlation: 0.7328039671636069 with p-value: 0.0 , Concordance Index: 0.8409671294943574\n",
      "Training at Epoch 27 iteration 0 with loss 0.30888015. Total time 0.11666666666666667 hours\n",
      "Validation at Epoch 27 , MSE: 0.40937570437237036 , Pearson Correlation: 0.736817075174167 with p-value: 0.0 , Concordance Index: 0.8450603833560226\n",
      "Training at Epoch 28 iteration 0 with loss 0.36304262. Total time 0.12111111111111111 hours\n",
      "Validation at Epoch 28 , MSE: 0.40135329772728917 , Pearson Correlation: 0.7340181329824896 with p-value: 0.0 , Concordance Index: 0.836799845913363\n",
      "Training at Epoch 29 iteration 0 with loss 0.39395478. Total time 0.12555555555555556 hours\n",
      "Validation at Epoch 29 , MSE: 0.3648471885113299 , Pearson Correlation: 0.7515361434539608 with p-value: 0.0 , Concordance Index: 0.8502116725868605\n",
      "Training at Epoch 30 iteration 0 with loss 0.398168. Total time 0.13 hours\n",
      "Validation at Epoch 30 , MSE: 0.5478430339400677 , Pearson Correlation: 0.7461727291784751 with p-value: 0.0 , Concordance Index: 0.8448529254404986\n",
      "Training at Epoch 31 iteration 0 with loss 0.4267794. Total time 0.13444444444444445 hours\n",
      "Validation at Epoch 31 , MSE: 0.41149617963658286 , Pearson Correlation: 0.7521168680959656 with p-value: 0.0 , Concordance Index: 0.8616971979205292\n",
      "Training at Epoch 32 iteration 0 with loss 0.42892495. Total time 0.1388888888888889 hours\n",
      "Validation at Epoch 32 , MSE: 0.3915950221385622 , Pearson Correlation: 0.739024574016914 with p-value: 0.0 , Concordance Index: 0.8456694361206505\n",
      "Training at Epoch 33 iteration 0 with loss 0.3964037. Total time 0.14333333333333334 hours\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Validation at Epoch 33 , MSE: 0.3984849204066156 , Pearson Correlation: 0.7496764123045684 with p-value: 0.0 , Concordance Index: 0.8557110543622722\n",
      "Training at Epoch 34 iteration 0 with loss 0.31306297. Total time 0.14777777777777779 hours\n",
      "Validation at Epoch 34 , MSE: 0.3588889730577189 , Pearson Correlation: 0.7549821449534196 with p-value: 0.0 , Concordance Index: 0.8547060845441232\n",
      "Training at Epoch 35 iteration 0 with loss 0.3076544. Total time 0.15222222222222223 hours\n",
      "Validation at Epoch 35 , MSE: 0.38525350698673755 , Pearson Correlation: 0.7459946297260125 with p-value: 0.0 , Concordance Index: 0.855661919592806\n",
      "Training at Epoch 36 iteration 0 with loss 0.34423864. Total time 0.15666666666666668 hours\n",
      "Validation at Epoch 36 , MSE: 0.36790512619749355 , Pearson Correlation: 0.7546922143893994 with p-value: 0.0 , Concordance Index: 0.8443786111325848\n",
      "Training at Epoch 37 iteration 0 with loss 0.3554378. Total time 0.1613888888888889 hours\n",
      "Validation at Epoch 37 , MSE: 0.37048382527621704 , Pearson Correlation: 0.767930258022316 with p-value: 0.0 , Concordance Index: 0.8596182512302254\n",
      "Training at Epoch 38 iteration 0 with loss 0.28200945. Total time 0.16583333333333333 hours\n",
      "Validation at Epoch 38 , MSE: 0.3603123400591139 , Pearson Correlation: 0.7591462326444598 with p-value: 0.0 , Concordance Index: 0.8473472247153568\n",
      "Training at Epoch 39 iteration 0 with loss 0.22882867. Total time 0.17027777777777778 hours\n",
      "Validation at Epoch 39 , MSE: 0.4102134791827775 , Pearson Correlation: 0.7517949893254805 with p-value: 0.0 , Concordance Index: 0.8479656676803715\n",
      "Training at Epoch 40 iteration 0 with loss 0.29746714. Total time 0.17472222222222222 hours\n",
      "Validation at Epoch 40 , MSE: 0.3464369391465602 , Pearson Correlation: 0.7674161739390689 with p-value: 0.0 , Concordance Index: 0.8663630356290408\n",
      "Training at Epoch 41 iteration 0 with loss 0.24019821. Total time 0.17916666666666667 hours\n",
      "Validation at Epoch 41 , MSE: 0.36106581563956314 , Pearson Correlation: 0.7539648228697198 with p-value: 0.0 , Concordance Index: 0.8522869068723601\n",
      "Training at Epoch 42 iteration 0 with loss 0.4494297. Total time 0.1836111111111111 hours\n",
      "Validation at Epoch 42 , MSE: 0.35733615832808635 , Pearson Correlation: 0.7700943408433257 with p-value: 0.0 , Concordance Index: 0.8579433015333106\n",
      "Training at Epoch 43 iteration 0 with loss 0.2892208. Total time 0.18805555555555556 hours\n",
      "Validation at Epoch 43 , MSE: 0.33938262734640173 , Pearson Correlation: 0.7703738128479107 with p-value: 0.0 , Concordance Index: 0.8544610658270517\n",
      "Training at Epoch 44 iteration 0 with loss 0.20905246. Total time 0.1925 hours\n",
      "Validation at Epoch 44 , MSE: 0.4013826769264008 , Pearson Correlation: 0.7677104187483645 with p-value: 0.0 , Concordance Index: 0.8512469967737019\n",
      "Training at Epoch 45 iteration 0 with loss 0.27384686. Total time 0.19722222222222222 hours\n",
      "Validation at Epoch 45 , MSE: 0.3291290719872768 , Pearson Correlation: 0.777499511428161 with p-value: 0.0 , Concordance Index: 0.8629340838505587\n",
      "Training at Epoch 46 iteration 0 with loss 0.26596218. Total time 0.20166666666666666 hours\n",
      "Validation at Epoch 46 , MSE: 0.33249088115496117 , Pearson Correlation: 0.7817891381847899 with p-value: 0.0 , Concordance Index: 0.8644260338283061\n",
      "Training at Epoch 47 iteration 0 with loss 0.2822445. Total time 0.2061111111111111 hours\n",
      "Validation at Epoch 47 , MSE: 0.32039592523487176 , Pearson Correlation: 0.7861893316985358 with p-value: 0.0 , Concordance Index: 0.8632177552529436\n",
      "Training at Epoch 48 iteration 0 with loss 0.23606864. Total time 0.21055555555555555 hours\n",
      "Validation at Epoch 48 , MSE: 0.3295853313395812 , Pearson Correlation: 0.7821101363502755 with p-value: 0.0 , Concordance Index: 0.864766919940025\n",
      "Training at Epoch 49 iteration 0 with loss 0.20910178. Total time 0.215 hours\n",
      "Validation at Epoch 49 , MSE: 0.3128240617523301 , Pearson Correlation: 0.7934712933559659 with p-value: 0.0 , Concordance Index: 0.8726228052590363\n",
      "Training at Epoch 50 iteration 0 with loss 0.23233816. Total time 0.21944444444444444 hours\n",
      "Validation at Epoch 50 , MSE: 0.3306648296536423 , Pearson Correlation: 0.7919624519393967 with p-value: 0.0 , Concordance Index: 0.8619105520083892\n",
      "Training at Epoch 51 iteration 0 with loss 0.35785925. Total time 0.2238888888888889 hours\n",
      "Validation at Epoch 51 , MSE: 0.32528791021587466 , Pearson Correlation: 0.7835992129485759 with p-value: 0.0 , Concordance Index: 0.8581365649598777\n",
      "Training at Epoch 52 iteration 0 with loss 0.21281783. Total time 0.2286111111111111 hours\n",
      "Validation at Epoch 52 , MSE: 0.31436620442598723 , Pearson Correlation: 0.7884328563155235 with p-value: 0.0 , Concordance Index: 0.8679899424402554\n",
      "Training at Epoch 53 iteration 0 with loss 0.23388968. Total time 0.23305555555555554 hours\n",
      "Validation at Epoch 53 , MSE: 0.3230194279938462 , Pearson Correlation: 0.7934287626604866 with p-value: 0.0 , Concordance Index: 0.8749697002254958\n",
      "Training at Epoch 54 iteration 0 with loss 0.24923085. Total time 0.2375 hours\n",
      "Validation at Epoch 54 , MSE: 0.31106318495484164 , Pearson Correlation: 0.7992377541867874 with p-value: 0.0 , Concordance Index: 0.8680713969691927\n",
      "Training at Epoch 55 iteration 0 with loss 0.27387184. Total time 0.24194444444444443 hours\n",
      "Validation at Epoch 55 , MSE: 0.30602626141648037 , Pearson Correlation: 0.7975458557186896 with p-value: 0.0 , Concordance Index: 0.8762701337907016\n",
      "Training at Epoch 56 iteration 0 with loss 0.18310592. Total time 0.24638888888888888 hours\n",
      "Validation at Epoch 56 , MSE: 0.3081431556418434 , Pearson Correlation: 0.8008126900715891 with p-value: 0.0 , Concordance Index: 0.8769182759941493\n",
      "Training at Epoch 57 iteration 0 with loss 0.20424351. Total time 0.25083333333333335 hours\n",
      "Validation at Epoch 57 , MSE: 0.2936278116668208 , Pearson Correlation: 0.8056867712201515 with p-value: 0.0 , Concordance Index: 0.8817454941232632\n",
      "Training at Epoch 58 iteration 0 with loss 0.1902577. Total time 0.25555555555555554 hours\n",
      "Validation at Epoch 58 , MSE: 0.29350717182700387 , Pearson Correlation: 0.8078684659267954 with p-value: 0.0 , Concordance Index: 0.8779680130467007\n",
      "Training at Epoch 59 iteration 0 with loss 0.18529977. Total time 0.26 hours\n",
      "Validation at Epoch 59 , MSE: 0.3096028506556163 , Pearson Correlation: 0.8026034824808607 with p-value: 0.0 , Concordance Index: 0.8718674400697758\n",
      "Training at Epoch 60 iteration 0 with loss 0.19540717. Total time 0.2644444444444444 hours\n",
      "Validation at Epoch 60 , MSE: 0.3028699424525666 , Pearson Correlation: 0.8100106584074636 with p-value: 0.0 , Concordance Index: 0.8747264285224498\n",
      "Training at Epoch 61 iteration 0 with loss 0.14572203. Total time 0.2688888888888889 hours\n",
      "Validation at Epoch 61 , MSE: 0.32764039315287463 , Pearson Correlation: 0.8013723027919172 with p-value: 0.0 , Concordance Index: 0.8738485539746534\n",
      "Training at Epoch 62 iteration 0 with loss 0.23436303. Total time 0.2733333333333333 hours\n",
      "Validation at Epoch 62 , MSE: 0.29147272246875694 , Pearson Correlation: 0.8066337328570905 with p-value: 0.0 , Concordance Index: 0.8751478956560933\n",
      "Training at Epoch 63 iteration 0 with loss 0.1872285. Total time 0.2777777777777778 hours\n",
      "Validation at Epoch 63 , MSE: 0.2988212255423223 , Pearson Correlation: 0.8018513357242677 with p-value: 0.0 , Concordance Index: 0.8711402454816758\n",
      "Training at Epoch 64 iteration 0 with loss 0.13782632. Total time 0.2822222222222222 hours\n",
      "Validation at Epoch 64 , MSE: 0.2953237922200154 , Pearson Correlation: 0.8028823769766082 with p-value: 0.0 , Concordance Index: 0.8775533155924059\n",
      "Training at Epoch 65 iteration 0 with loss 0.21117964. Total time 0.28694444444444445 hours\n",
      "Validation at Epoch 65 , MSE: 0.29396036922820157 , Pearson Correlation: 0.809871329440958 with p-value: 0.0 , Concordance Index: 0.8807186866297959\n",
      "Training at Epoch 66 iteration 0 with loss 0.13138394. Total time 0.29138888888888886 hours\n",
      "Validation at Epoch 66 , MSE: 0.28979265061362336 , Pearson Correlation: 0.8131699115763672 with p-value: 0.0 , Concordance Index: 0.8757327086011178\n",
      "Training at Epoch 67 iteration 0 with loss 0.19077662. Total time 0.29583333333333334 hours\n",
      "Validation at Epoch 67 , MSE: 0.29362390869118427 , Pearson Correlation: 0.8045802888796776 with p-value: 0.0 , Concordance Index: 0.8769757090802365\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Training at Epoch 68 iteration 0 with loss 0.19814369. Total time 0.30027777777777775 hours\n",
      "Validation at Epoch 68 , MSE: 0.2872147129769966 , Pearson Correlation: 0.8113269353503416 with p-value: 0.0 , Concordance Index: 0.8727409470825084\n",
      "Training at Epoch 69 iteration 0 with loss 0.24266008. Total time 0.3047222222222222 hours\n",
      "Validation at Epoch 69 , MSE: 0.2916058985317181 , Pearson Correlation: 0.8062423611963588 with p-value: 0.0 , Concordance Index: 0.8672592538241045\n",
      "Training at Epoch 70 iteration 0 with loss 0.1563178. Total time 0.30916666666666665 hours\n",
      "Validation at Epoch 70 , MSE: 0.2935255137267786 , Pearson Correlation: 0.8084621564528673 with p-value: 0.0 , Concordance Index: 0.8700073068861615\n",
      "Training at Epoch 71 iteration 0 with loss 0.15340568. Total time 0.3136111111111111 hours\n",
      "Validation at Epoch 71 , MSE: 0.2970170682235651 , Pearson Correlation: 0.8122645234615193 with p-value: 0.0 , Concordance Index: 0.8850606716133369\n",
      "Training at Epoch 72 iteration 0 with loss 0.14925034. Total time 0.31805555555555554 hours\n",
      "Validation at Epoch 72 , MSE: 0.3023875340322685 , Pearson Correlation: 0.8141205639506804 with p-value: 0.0 , Concordance Index: 0.8815096472298254\n",
      "Training at Epoch 73 iteration 0 with loss 0.19152164. Total time 0.3227777777777778 hours\n",
      "Validation at Epoch 73 , MSE: 0.28354838736517735 , Pearson Correlation: 0.8159705834539518 with p-value: 0.0 , Concordance Index: 0.8796211250682974\n",
      "Training at Epoch 74 iteration 0 with loss 0.1409765. Total time 0.32722222222222225 hours\n",
      "Validation at Epoch 74 , MSE: 0.28060103411390785 , Pearson Correlation: 0.8145664039856463 with p-value: 0.0 , Concordance Index: 0.8762782137305694\n",
      "Training at Epoch 75 iteration 0 with loss 0.16829987. Total time 0.33166666666666667 hours\n",
      "Validation at Epoch 75 , MSE: 0.28700048986496973 , Pearson Correlation: 0.8102147595883247 with p-value: 0.0 , Concordance Index: 0.8775557177366909\n",
      "Training at Epoch 76 iteration 0 with loss 0.19262004. Total time 0.33611111111111114 hours\n",
      "Validation at Epoch 76 , MSE: 0.3082511653691571 , Pearson Correlation: 0.8234306428100884 with p-value: 0.0 , Concordance Index: 0.8809853246454326\n",
      "Training at Epoch 77 iteration 0 with loss 0.19730048. Total time 0.34055555555555556 hours\n",
      "Validation at Epoch 77 , MSE: 0.28244586956863454 , Pearson Correlation: 0.818962785350939 with p-value: 0.0 , Concordance Index: 0.8856326003299236\n",
      "Training at Epoch 78 iteration 0 with loss 0.15262227. Total time 0.345 hours\n",
      "Validation at Epoch 78 , MSE: 0.2792569820407552 , Pearson Correlation: 0.8159312152117034 with p-value: 0.0 , Concordance Index: 0.8714464096896386\n",
      "Training at Epoch 79 iteration 0 with loss 0.18208672. Total time 0.34944444444444445 hours\n",
      "Validation at Epoch 79 , MSE: 0.31903958780268055 , Pearson Correlation: 0.8187158370354004 with p-value: 0.0 , Concordance Index: 0.8830413417766522\n",
      "Training at Epoch 80 iteration 0 with loss 0.18630636. Total time 0.3541666666666667 hours\n",
      "Validation at Epoch 80 , MSE: 0.2839394704222576 , Pearson Correlation: 0.8174428762699393 with p-value: 0.0 , Concordance Index: 0.8822951484110252\n",
      "Training at Epoch 81 iteration 0 with loss 0.1378553. Total time 0.3586111111111111 hours\n",
      "Validation at Epoch 81 , MSE: 0.27018533435371817 , Pearson Correlation: 0.8229322330454556 with p-value: 0.0 , Concordance Index: 0.8873409616700755\n",
      "Training at Epoch 82 iteration 0 with loss 0.15722966. Total time 0.3630555555555556 hours\n",
      "Validation at Epoch 82 , MSE: 0.2770913457269582 , Pearson Correlation: 0.8241560249403582 with p-value: 0.0 , Concordance Index: 0.8910158056726419\n",
      "Training at Epoch 83 iteration 0 with loss 0.14086357. Total time 0.3675 hours\n",
      "Validation at Epoch 83 , MSE: 0.2763683046540681 , Pearson Correlation: 0.8186018290543258 with p-value: 0.0 , Concordance Index: 0.8818747731611476\n",
      "Training at Epoch 84 iteration 0 with loss 0.15628235. Total time 0.37222222222222223 hours\n",
      "Validation at Epoch 84 , MSE: 0.2813435368685365 , Pearson Correlation: 0.8166167586315363 with p-value: 0.0 , Concordance Index: 0.8788406465524207\n",
      "Training at Epoch 85 iteration 0 with loss 0.09386143. Total time 0.37666666666666665 hours\n",
      "Validation at Epoch 85 , MSE: 0.28647743209576326 , Pearson Correlation: 0.8184452025108038 with p-value: 0.0 , Concordance Index: 0.8794966503189829\n",
      "Training at Epoch 86 iteration 0 with loss 0.15447366. Total time 0.3811111111111111 hours\n",
      "Validation at Epoch 86 , MSE: 0.2670435376492128 , Pearson Correlation: 0.8246893549147715 with p-value: 0.0 , Concordance Index: 0.8838242224368138\n",
      "Training at Epoch 87 iteration 0 with loss 0.14132668. Total time 0.3858333333333333 hours\n",
      "Validation at Epoch 87 , MSE: 0.27068181963724197 , Pearson Correlation: 0.8219533130859806 with p-value: 0.0 , Concordance Index: 0.8803159998969262\n",
      "Training at Epoch 88 iteration 0 with loss 0.14089036. Total time 0.3902777777777778 hours\n",
      "Validation at Epoch 88 , MSE: 0.2761561313001733 , Pearson Correlation: 0.8197772395551178 with p-value: 0.0 , Concordance Index: 0.8753536065575919\n",
      "Training at Epoch 89 iteration 0 with loss 0.11038999. Total time 0.3947222222222222 hours\n",
      "Validation at Epoch 89 , MSE: 0.299203015310887 , Pearson Correlation: 0.8099696030922537 with p-value: 0.0 , Concordance Index: 0.8751433097442765\n",
      "Training at Epoch 90 iteration 0 with loss 0.101272166. Total time 0.39916666666666667 hours\n",
      "Validation at Epoch 90 , MSE: 0.2756879867019912 , Pearson Correlation: 0.8234408135053266 with p-value: 0.0 , Concordance Index: 0.8826998005346737\n",
      "Training at Epoch 91 iteration 0 with loss 0.17425737. Total time 0.4036111111111111 hours\n",
      "Validation at Epoch 91 , MSE: 0.2658126693701064 , Pearson Correlation: 0.8281574010287308 with p-value: 0.0 , Concordance Index: 0.8825257542623867\n",
      "Training at Epoch 92 iteration 0 with loss 0.083603404. Total time 0.4083333333333333 hours\n",
      "Validation at Epoch 92 , MSE: 0.2822210441552166 , Pearson Correlation: 0.820295455965028 with p-value: 0.0 , Concordance Index: 0.8833278520768284\n",
      "Training at Epoch 93 iteration 0 with loss 0.12342261. Total time 0.4127777777777778 hours\n",
      "Validation at Epoch 93 , MSE: 0.27422191789797395 , Pearson Correlation: 0.8210328672682173 with p-value: 0.0 , Concordance Index: 0.8750011464779542\n",
      "Training at Epoch 94 iteration 0 with loss 0.15412325. Total time 0.4172222222222222 hours\n",
      "Validation at Epoch 94 , MSE: 0.2703160287000778 , Pearson Correlation: 0.824743924396726 with p-value: 0.0 , Concordance Index: 0.8816419835422544\n",
      "Training at Epoch 95 iteration 0 with loss 0.09871574. Total time 0.4216666666666667 hours\n",
      "Validation at Epoch 95 , MSE: 0.27292802614863104 , Pearson Correlation: 0.8222003380337843 with p-value: 0.0 , Concordance Index: 0.8754156255554959\n",
      "Training at Epoch 96 iteration 0 with loss 0.09833096. Total time 0.4263888888888889 hours\n",
      "Validation at Epoch 96 , MSE: 0.29063402239452285 , Pearson Correlation: 0.8199606334084072 with p-value: 0.0 , Concordance Index: 0.8754617030504175\n",
      "Training at Epoch 97 iteration 0 with loss 0.13903473. Total time 0.43083333333333335 hours\n",
      "Validation at Epoch 97 , MSE: 0.2771982408000739 , Pearson Correlation: 0.8187617021876201 with p-value: 0.0 , Concordance Index: 0.873454602311911\n",
      "Training at Epoch 98 iteration 0 with loss 0.087564446. Total time 0.43527777777777776 hours\n",
      "Validation at Epoch 98 , MSE: 0.2731556507178547 , Pearson Correlation: 0.8219679900063755 with p-value: 0.0 , Concordance Index: 0.8839270778875631\n",
      "Training at Epoch 99 iteration 0 with loss 0.1207592. Total time 0.43972222222222224 hours\n",
      "Validation at Epoch 99 , MSE: 0.2748357308886212 , Pearson Correlation: 0.8212922440659587 with p-value: 0.0 , Concordance Index: 0.8846916149004573\n",
      "Training at Epoch 100 iteration 0 with loss 0.09572612. Total time 0.4444444444444444 hours\n",
      "Validation at Epoch 100 , MSE: 0.2584148759392863 , Pearson Correlation: 0.8311018303295662 with p-value: 0.0 , Concordance Index: 0.8862571578440275\n",
      "--- Go for Testing ---\n",
      "Testing MSE: 0.26219620630532187 , Pearson Correlation: 0.8237165146728461 with p-value: 0.0 , Concordance Index: 0.8668289999733154\n",
      "--- Training Finished ---\n"
     ]
    },
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "drug_encoding = 'Daylight'\n",
    "target_encoding = 'AAC'\n",
    "train, val, test = data_process(X_drug, X_target, y, \n",
    "                                drug_encoding, target_encoding, \n",
    "                                split_method='random',frac=[0.7,0.1,0.2], random_seed = 2)\n",
    "\n",
    "config = generate_config(drug_encoding = drug_encoding, \n",
    "                         target_encoding = target_encoding, \n",
    "                         cls_hidden_dims = [1024,1024,512], \n",
    "                         train_epoch = 100, \n",
    "                         LR = 0.001, \n",
    "                         batch_size = 256\n",
    "                        )\n",
    "model = models.model_initialize(**config)\n",
    "model.train(train, val, test)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "in total: 30056 drug-target pairs\n",
      "encoding drug...\n",
      "unique drugs: 68\n",
      "drug encoding finished...\n",
      "encoding protein...\n",
      "unique target sequence: 379\n",
      "-- Encoding AAC takes time. Time Reference: 24s for ~100 sequences in a CPU. Calculate your time by the unique target sequence #, instead of the entire dataset.\n",
      "protein encoding finished...\n",
      "splitting dataset...\n",
      "Done.\n",
      "Let's use 1 GPU!\n",
      "--- Data Preparation ---\n",
      "--- Go for Training ---\n",
      "Training at Epoch 1 iteration 0 with loss 30.021671. Total time 0.0 hours\n",
      "Validation at Epoch 1 , MSE: 0.5775174716056777 , Pearson Correlation: 0.5173547370017926 with p-value: 1.7826284794483282e-205 , Concordance Index: 0.7729638689059245\n",
      "Training at Epoch 2 iteration 0 with loss 0.5706534. Total time 0.004722222222222222 hours\n",
      "Validation at Epoch 2 , MSE: 0.6156375524315493 , Pearson Correlation: 0.5564157670618001 with p-value: 5.5991267289305066e-244 , Concordance Index: 0.7952701033722209\n",
      "Training at Epoch 3 iteration 0 with loss 0.50544286. Total time 0.009166666666666667 hours\n",
      "Validation at Epoch 3 , MSE: 0.5572653244248074 , Pearson Correlation: 0.5631005033264228 with p-value: 4.30095892964021e-251 , Concordance Index: 0.7985830857777398\n",
      "Training at Epoch 4 iteration 0 with loss 0.45958605. Total time 0.01361111111111111 hours\n",
      "Validation at Epoch 4 , MSE: 0.5349253165104088 , Pearson Correlation: 0.5663312062526239 with p-value: 1.3690532875163181e-254 , Concordance Index: 0.7982829587757092\n",
      "Training at Epoch 5 iteration 0 with loss 0.49287504. Total time 0.018055555555555554 hours\n",
      "Validation at Epoch 5 , MSE: 0.6371051103355031 , Pearson Correlation: 0.5696349352675694 with p-value: 3.310758487342819e-258 , Concordance Index: 0.798539148758506\n",
      "Training at Epoch 6 iteration 0 with loss 0.6809518. Total time 0.02277777777777778 hours\n",
      "Validation at Epoch 6 , MSE: 0.532265446192294 , Pearson Correlation: 0.5784258438451151 with p-value: 4.942644949137687e-268 , Concordance Index: 0.7995872980481908\n",
      "Training at Epoch 7 iteration 0 with loss 0.6584122. Total time 0.02722222222222222 hours\n",
      "Validation at Epoch 7 , MSE: 0.5111355152779014 , Pearson Correlation: 0.5905563416604724 with p-value: 4.303476286135534e-282 , Concordance Index: 0.8033604168989208\n",
      "Training at Epoch 8 iteration 0 with loss 0.46989322. Total time 0.03166666666666667 hours\n",
      "Validation at Epoch 8 , MSE: 0.5637589714012124 , Pearson Correlation: 0.6001207941449584 with p-value: 1.3155494068904328e-293 , Concordance Index: 0.7984626415110837\n",
      "Training at Epoch 9 iteration 0 with loss 0.59508777. Total time 0.03638888888888889 hours\n",
      "Validation at Epoch 9 , MSE: 0.6215240865442221 , Pearson Correlation: 0.6316017678143285 with p-value: 0.0 , Concordance Index: 0.8210711889007657\n",
      "Training at Epoch 10 iteration 0 with loss 0.5393753. Total time 0.04083333333333333 hours\n",
      "Validation at Epoch 10 , MSE: 0.5091905398930431 , Pearson Correlation: 0.6445282094204469 with p-value: 0.0 , Concordance Index: 0.8186732331744169\n",
      "Training at Epoch 11 iteration 0 with loss 0.5289729. Total time 0.04527777777777778 hours\n",
      "Validation at Epoch 11 , MSE: 0.5418203876467665 , Pearson Correlation: 0.6415967946733035 with p-value: 0.0 , Concordance Index: 0.8279467859305358\n",
      "Training at Epoch 12 iteration 0 with loss 0.5580973. Total time 0.04972222222222222 hours\n",
      "Validation at Epoch 12 , MSE: 0.5281167477970008 , Pearson Correlation: 0.6565578052324192 with p-value: 0.0 , Concordance Index: 0.8305908764014488\n",
      "Training at Epoch 13 iteration 0 with loss 0.5054893. Total time 0.05416666666666667 hours\n",
      "Validation at Epoch 13 , MSE: 0.4515370640111623 , Pearson Correlation: 0.6566307162923027 with p-value: 0.0 , Concordance Index: 0.8302280134565319\n",
      "Training at Epoch 14 iteration 0 with loss 0.3703316. Total time 0.058611111111111114 hours\n",
      "Validation at Epoch 14 , MSE: 0.4747637322959344 , Pearson Correlation: 0.6380792425968477 with p-value: 0.0 , Concordance Index: 0.8137763321551217\n",
      "Training at Epoch 15 iteration 0 with loss 0.50976056. Total time 0.06333333333333334 hours\n",
      "Validation at Epoch 15 , MSE: 0.5044126380811071 , Pearson Correlation: 0.6891830046895775 with p-value: 0.0 , Concordance Index: 0.8370043696567885\n",
      "Training at Epoch 16 iteration 0 with loss 0.5004966. Total time 0.06777777777777778 hours\n",
      "Validation at Epoch 16 , MSE: 0.39145395508898945 , Pearson Correlation: 0.7154146949909661 with p-value: 0.0 , Concordance Index: 0.8452785191694373\n",
      "Training at Epoch 17 iteration 0 with loss 0.35340047. Total time 0.07222222222222222 hours\n",
      "Validation at Epoch 17 , MSE: 0.4856553033011607 , Pearson Correlation: 0.7231136878478333 with p-value: 0.0 , Concordance Index: 0.8378463865627043\n",
      "Training at Epoch 18 iteration 0 with loss 0.45292476. Total time 0.07666666666666666 hours\n",
      "Validation at Epoch 18 , MSE: 0.45244313360717264 , Pearson Correlation: 0.7238095512977851 with p-value: 0.0 , Concordance Index: 0.8447779431791603\n",
      "Training at Epoch 19 iteration 0 with loss 0.35794133. Total time 0.08138888888888889 hours\n",
      "Validation at Epoch 19 , MSE: 0.34539737821100247 , Pearson Correlation: 0.7476647084550231 with p-value: 0.0 , Concordance Index: 0.8514609605375618\n",
      "Training at Epoch 20 iteration 0 with loss 0.36043707. Total time 0.08583333333333333 hours\n",
      "Validation at Epoch 20 , MSE: 0.40437588105702355 , Pearson Correlation: 0.7428630927058594 with p-value: 0.0 , Concordance Index: 0.8451429920454322\n",
      "Training at Epoch 21 iteration 0 with loss 0.34050468. Total time 0.09027777777777778 hours\n",
      "Validation at Epoch 21 , MSE: 0.33807383670754115 , Pearson Correlation: 0.7536224661748143 with p-value: 0.0 , Concordance Index: 0.8540184885228199\n",
      "Training at Epoch 22 iteration 0 with loss 0.22216377. Total time 0.09472222222222222 hours\n",
      "Validation at Epoch 22 , MSE: 0.5830426846723854 , Pearson Correlation: 0.7566233637501116 with p-value: 0.0 , Concordance Index: 0.8610276453473757\n",
      "Training at Epoch 23 iteration 0 with loss 0.66518956. Total time 0.09916666666666667 hours\n",
      "Validation at Epoch 23 , MSE: 0.33751311221962355 , Pearson Correlation: 0.755588923589931 with p-value: 0.0 , Concordance Index: 0.8436504449442918\n",
      "Training at Epoch 24 iteration 0 with loss 0.35993958. Total time 0.10388888888888889 hours\n",
      "Validation at Epoch 24 , MSE: 0.3289041559703867 , Pearson Correlation: 0.7673866121298921 with p-value: 0.0 , Concordance Index: 0.8484247157755759\n",
      "Training at Epoch 25 iteration 0 with loss 0.35546732. Total time 0.10833333333333334 hours\n",
      "Validation at Epoch 25 , MSE: 0.32109298210781295 , Pearson Correlation: 0.7684794314202179 with p-value: 0.0 , Concordance Index: 0.8420665263305157\n",
      "Training at Epoch 26 iteration 0 with loss 0.2867518. Total time 0.11277777777777778 hours\n",
      "Validation at Epoch 26 , MSE: 0.40631110174062135 , Pearson Correlation: 0.7705893175186578 with p-value: 0.0 , Concordance Index: 0.8516817385944089\n",
      "Training at Epoch 27 iteration 0 with loss 0.38322663. Total time 0.11722222222222223 hours\n",
      "Validation at Epoch 27 , MSE: 0.3104368842595045 , Pearson Correlation: 0.7782289156230406 with p-value: 0.0 , Concordance Index: 0.8557801225427512\n",
      "Training at Epoch 28 iteration 0 with loss 0.43680346. Total time 0.12166666666666667 hours\n",
      "Validation at Epoch 28 , MSE: 0.3345480655584421 , Pearson Correlation: 0.7814484712960887 with p-value: 0.0 , Concordance Index: 0.861129946466786\n",
      "Training at Epoch 29 iteration 0 with loss 0.30011955. Total time 0.12611111111111112 hours\n",
      "Validation at Epoch 29 , MSE: 0.32617156691976024 , Pearson Correlation: 0.7824822728444307 with p-value: 0.0 , Concordance Index: 0.8590301504132485\n",
      "Training at Epoch 30 iteration 0 with loss 0.3335126. Total time 0.13055555555555556 hours\n",
      "Validation at Epoch 30 , MSE: 0.29608189085249365 , Pearson Correlation: 0.793912604544974 with p-value: 0.0 , Concordance Index: 0.8644250043171947\n",
      "Training at Epoch 31 iteration 0 with loss 0.2515153. Total time 0.135 hours\n",
      "Validation at Epoch 31 , MSE: 0.3046625675459012 , Pearson Correlation: 0.7812349532481543 with p-value: 0.0 , Concordance Index: 0.8628909247103108\n",
      "Training at Epoch 32 iteration 0 with loss 0.2892844. Total time 0.13972222222222222 hours\n",
      "Validation at Epoch 32 , MSE: 0.2839742084801198 , Pearson Correlation: 0.7985323527381555 with p-value: 0.0 , Concordance Index: 0.865112695175453\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Training at Epoch 33 iteration 0 with loss 0.2507778. Total time 0.14416666666666667 hours\n",
      "Validation at Epoch 33 , MSE: 0.2848878879278299 , Pearson Correlation: 0.8019220578549057 with p-value: 0.0 , Concordance Index: 0.8717618307528532\n",
      "Training at Epoch 34 iteration 0 with loss 0.33342096. Total time 0.1486111111111111 hours\n",
      "Validation at Epoch 34 , MSE: 0.2985492865743375 , Pearson Correlation: 0.7957396615477498 with p-value: 0.0 , Concordance Index: 0.8717170193650773\n",
      "Training at Epoch 35 iteration 0 with loss 0.2640287. Total time 0.15305555555555556 hours\n",
      "Validation at Epoch 35 , MSE: 0.29450939551442595 , Pearson Correlation: 0.803340836624003 with p-value: 0.0 , Concordance Index: 0.8625492652025365\n",
      "Training at Epoch 36 iteration 0 with loss 0.24533737. Total time 0.1575 hours\n",
      "Validation at Epoch 36 , MSE: 0.28698549989061195 , Pearson Correlation: 0.7969344533793046 with p-value: 0.0 , Concordance Index: 0.8658808279395724\n",
      "Training at Epoch 37 iteration 0 with loss 0.27902564. Total time 0.16194444444444445 hours\n",
      "Validation at Epoch 37 , MSE: 0.2811036598971192 , Pearson Correlation: 0.8051284047350019 with p-value: 0.0 , Concordance Index: 0.8693942593333377\n",
      "Training at Epoch 38 iteration 0 with loss 0.3638797. Total time 0.1663888888888889 hours\n",
      "Validation at Epoch 38 , MSE: 0.38562421320180607 , Pearson Correlation: 0.7992181653298556 with p-value: 0.0 , Concordance Index: 0.8595893090958373\n",
      "Training at Epoch 39 iteration 0 with loss 0.3127156. Total time 0.17083333333333334 hours\n",
      "Validation at Epoch 39 , MSE: 0.3104025076901343 , Pearson Correlation: 0.8050575618175619 with p-value: 0.0 , Concordance Index: 0.861602105479449\n",
      "Training at Epoch 40 iteration 0 with loss 0.25864488. Total time 0.17555555555555555 hours\n",
      "Validation at Epoch 40 , MSE: 0.3052321691772577 , Pearson Correlation: 0.7976928027120345 with p-value: 0.0 , Concordance Index: 0.8592052427137776\n",
      "Training at Epoch 41 iteration 0 with loss 0.30427447. Total time 0.18 hours\n",
      "Validation at Epoch 41 , MSE: 0.3261195640399633 , Pearson Correlation: 0.8083230448632243 with p-value: 0.0 , Concordance Index: 0.8690045095557553\n",
      "Training at Epoch 42 iteration 0 with loss 0.31058523. Total time 0.18444444444444444 hours\n",
      "Validation at Epoch 42 , MSE: 0.31680578443423857 , Pearson Correlation: 0.7990273004152949 with p-value: 0.0 , Concordance Index: 0.8615002415443097\n",
      "Training at Epoch 43 iteration 0 with loss 0.24353485. Total time 0.18888888888888888 hours\n",
      "Validation at Epoch 43 , MSE: 0.2761184027783853 , Pearson Correlation: 0.807279768576631 with p-value: 0.0 , Concordance Index: 0.8763356525958909\n",
      "Training at Epoch 44 iteration 0 with loss 0.18345112. Total time 0.19333333333333333 hours\n",
      "Validation at Epoch 44 , MSE: 0.4038943390905751 , Pearson Correlation: 0.813814089903589 with p-value: 0.0 , Concordance Index: 0.8714885905834879\n",
      "Training at Epoch 45 iteration 0 with loss 0.35699064. Total time 0.19805555555555557 hours\n",
      "Validation at Epoch 45 , MSE: 0.27647114247379334 , Pearson Correlation: 0.8194840787919374 with p-value: 0.0 , Concordance Index: 0.8682776907052439\n",
      "Training at Epoch 46 iteration 0 with loss 0.22244123. Total time 0.2025 hours\n",
      "Validation at Epoch 46 , MSE: 0.30586549356625103 , Pearson Correlation: 0.8157177714402949 with p-value: 0.0 , Concordance Index: 0.8679412774087214\n",
      "Training at Epoch 47 iteration 0 with loss 0.29869682. Total time 0.20694444444444443 hours\n",
      "Validation at Epoch 47 , MSE: 0.2767067569600358 , Pearson Correlation: 0.8104534808732664 with p-value: 0.0 , Concordance Index: 0.871419296876537\n",
      "Training at Epoch 48 iteration 0 with loss 0.2131201. Total time 0.21138888888888888 hours\n",
      "Validation at Epoch 48 , MSE: 0.2689455542462848 , Pearson Correlation: 0.8211765004575652 with p-value: 0.0 , Concordance Index: 0.8698522098571938\n",
      "Training at Epoch 49 iteration 0 with loss 0.23097712. Total time 0.21611111111111111 hours\n",
      "Validation at Epoch 49 , MSE: 0.2584099483285224 , Pearson Correlation: 0.8201042481564603 with p-value: 0.0 , Concordance Index: 0.866951055034942\n",
      "Training at Epoch 50 iteration 0 with loss 0.17366703. Total time 0.22055555555555556 hours\n",
      "Validation at Epoch 50 , MSE: 0.30034943806418557 , Pearson Correlation: 0.8164832603534843 with p-value: 0.0 , Concordance Index: 0.8797638330568143\n",
      "Training at Epoch 51 iteration 0 with loss 0.30837598. Total time 0.225 hours\n",
      "Validation at Epoch 51 , MSE: 0.28526923554299294 , Pearson Correlation: 0.8266660075136033 with p-value: 0.0 , Concordance Index: 0.8738837046120754\n",
      "Training at Epoch 52 iteration 0 with loss 0.21368761. Total time 0.22944444444444445 hours\n",
      "Validation at Epoch 52 , MSE: 0.2564762498773847 , Pearson Correlation: 0.8261179195997908 with p-value: 0.0 , Concordance Index: 0.8770150369530005\n",
      "Training at Epoch 53 iteration 0 with loss 0.124227. Total time 0.23416666666666666 hours\n",
      "Validation at Epoch 53 , MSE: 0.2675135091082583 , Pearson Correlation: 0.8247391531002919 with p-value: 0.0 , Concordance Index: 0.8653374078907389\n",
      "Training at Epoch 54 iteration 0 with loss 0.2556224. Total time 0.2386111111111111 hours\n",
      "Validation at Epoch 54 , MSE: 0.2699210037873205 , Pearson Correlation: 0.8276684069756051 with p-value: 0.0 , Concordance Index: 0.8790966898592922\n",
      "Training at Epoch 55 iteration 0 with loss 0.24698627. Total time 0.24305555555555555 hours\n",
      "Validation at Epoch 55 , MSE: 0.2800701286084856 , Pearson Correlation: 0.8269955020899952 with p-value: 0.0 , Concordance Index: 0.8737929888758462\n",
      "Training at Epoch 56 iteration 0 with loss 0.24207823. Total time 0.2475 hours\n",
      "Validation at Epoch 56 , MSE: 0.24381968945931876 , Pearson Correlation: 0.8311139016607018 with p-value: 0.0 , Concordance Index: 0.867814493970136\n",
      "Training at Epoch 57 iteration 0 with loss 0.21061786. Total time 0.25222222222222224 hours\n",
      "Validation at Epoch 57 , MSE: 0.2550881592919358 , Pearson Correlation: 0.8382801456744896 with p-value: 0.0 , Concordance Index: 0.8787121862929616\n",
      "Training at Epoch 58 iteration 0 with loss 0.19598064. Total time 0.25666666666666665 hours\n",
      "Validation at Epoch 58 , MSE: 0.2527727616092227 , Pearson Correlation: 0.8305382327102293 with p-value: 0.0 , Concordance Index: 0.8753992038874425\n",
      "Training at Epoch 59 iteration 0 with loss 0.20099746. Total time 0.2611111111111111 hours\n",
      "Validation at Epoch 59 , MSE: 0.2829695422064164 , Pearson Correlation: 0.826511933186256 with p-value: 0.0 , Concordance Index: 0.8763684414162147\n",
      "Training at Epoch 60 iteration 0 with loss 0.18761776. Total time 0.26555555555555554 hours\n",
      "Validation at Epoch 60 , MSE: 0.2513935769640174 , Pearson Correlation: 0.8292394245777062 with p-value: 0.0 , Concordance Index: 0.8841442008599415\n",
      "Training at Epoch 61 iteration 0 with loss 0.15542805. Total time 0.2702777777777778 hours\n",
      "Validation at Epoch 61 , MSE: 0.24549181209934162 , Pearson Correlation: 0.8312023132839595 with p-value: 0.0 , Concordance Index: 0.8785121744889862\n",
      "Training at Epoch 62 iteration 0 with loss 0.16752473. Total time 0.2747222222222222 hours\n",
      "Validation at Epoch 62 , MSE: 0.23751986735088004 , Pearson Correlation: 0.836840624082682 with p-value: 0.0 , Concordance Index: 0.8784555591258938\n",
      "Training at Epoch 63 iteration 0 with loss 0.14443757. Total time 0.2791666666666667 hours\n",
      "Validation at Epoch 63 , MSE: 0.2843427677818905 , Pearson Correlation: 0.8307514591864329 with p-value: 0.0 , Concordance Index: 0.8808736253287079\n",
      "Training at Epoch 64 iteration 0 with loss 0.2024647. Total time 0.2836111111111111 hours\n",
      "Validation at Epoch 64 , MSE: 0.2698248253928396 , Pearson Correlation: 0.833127662118991 with p-value: 0.0 , Concordance Index: 0.880175442047946\n",
      "Training at Epoch 65 iteration 0 with loss 0.17813702. Total time 0.28833333333333333 hours\n",
      "Validation at Epoch 65 , MSE: 0.24329137022324226 , Pearson Correlation: 0.8383994693877966 with p-value: 0.0 , Concordance Index: 0.883880141560267\n",
      "Training at Epoch 66 iteration 0 with loss 0.15997605. Total time 0.2927777777777778 hours\n",
      "Validation at Epoch 66 , MSE: 0.23195742406653047 , Pearson Correlation: 0.8389117626828816 with p-value: 0.0 , Concordance Index: 0.886734736257659\n",
      "Training at Epoch 67 iteration 0 with loss 0.15383491. Total time 0.2972222222222222 hours\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Validation at Epoch 67 , MSE: 0.2565854866104139 , Pearson Correlation: 0.8269484190404213 with p-value: 0.0 , Concordance Index: 0.8788232310977916\n",
      "Training at Epoch 68 iteration 0 with loss 0.14208484. Total time 0.30194444444444446 hours\n",
      "Validation at Epoch 68 , MSE: 0.23913331459254347 , Pearson Correlation: 0.8366206209700403 with p-value: 0.0 , Concordance Index: 0.8729669291958214\n",
      "Training at Epoch 69 iteration 0 with loss 0.13839284. Total time 0.3063888888888889 hours\n",
      "Validation at Epoch 69 , MSE: 0.23960917226486578 , Pearson Correlation: 0.8342314751754887 with p-value: 0.0 , Concordance Index: 0.8809221527827872\n",
      "Training at Epoch 70 iteration 0 with loss 0.1552459. Total time 0.31083333333333335 hours\n",
      "Validation at Epoch 70 , MSE: 0.24857030868621438 , Pearson Correlation: 0.8314631630045396 with p-value: 0.0 , Concordance Index: 0.8867028218058771\n",
      "Training at Epoch 71 iteration 0 with loss 0.13030308. Total time 0.31527777777777777 hours\n",
      "Validation at Epoch 71 , MSE: 0.23239055942354206 , Pearson Correlation: 0.8424508790599596 with p-value: 0.0 , Concordance Index: 0.8828193139267235\n",
      "Training at Epoch 72 iteration 0 with loss 0.12281997. Total time 0.32 hours\n",
      "Validation at Epoch 72 , MSE: 0.24009967592096076 , Pearson Correlation: 0.838077209355623 with p-value: 0.0 , Concordance Index: 0.8891954279268941\n",
      "Training at Epoch 73 iteration 0 with loss 0.16582885. Total time 0.3244444444444444 hours\n",
      "Validation at Epoch 73 , MSE: 0.2726826260520196 , Pearson Correlation: 0.8271376771889428 with p-value: 0.0 , Concordance Index: 0.8725518227305218\n",
      "Training at Epoch 74 iteration 0 with loss 0.122414336. Total time 0.3288888888888889 hours\n",
      "Validation at Epoch 74 , MSE: 0.23667750434039428 , Pearson Correlation: 0.8373683230922279 with p-value: 0.0 , Concordance Index: 0.8872162947321481\n",
      "Training at Epoch 75 iteration 0 with loss 0.11680856. Total time 0.33361111111111114 hours\n",
      "Validation at Epoch 75 , MSE: 0.2413997594214352 , Pearson Correlation: 0.8422008425783295 with p-value: 0.0 , Concordance Index: 0.8869456776684088\n",
      "Training at Epoch 76 iteration 0 with loss 0.13021196. Total time 0.33805555555555555 hours\n",
      "Validation at Epoch 76 , MSE: 0.23418881490319257 , Pearson Correlation: 0.8400414766456857 with p-value: 0.0 , Concordance Index: 0.8852454680385509\n",
      "Training at Epoch 77 iteration 0 with loss 0.105069645. Total time 0.3425 hours\n",
      "Validation at Epoch 77 , MSE: 0.24189430589061484 , Pearson Correlation: 0.8458288839970312 with p-value: 0.0 , Concordance Index: 0.8815879844274963\n",
      "Training at Epoch 78 iteration 0 with loss 0.17151335. Total time 0.34694444444444444 hours\n",
      "Validation at Epoch 78 , MSE: 0.2386141355978928 , Pearson Correlation: 0.8368577346189764 with p-value: 0.0 , Concordance Index: 0.8852330082868278\n",
      "Training at Epoch 79 iteration 0 with loss 0.13189608. Total time 0.35138888888888886 hours\n",
      "Validation at Epoch 79 , MSE: 0.23722147964505658 , Pearson Correlation: 0.8377010599259183 with p-value: 0.0 , Concordance Index: 0.885549748291156\n",
      "Training at Epoch 80 iteration 0 with loss 0.11493051. Total time 0.35583333333333333 hours\n",
      "Validation at Epoch 80 , MSE: 0.24801472822938914 , Pearson Correlation: 0.8360786647745424 with p-value: 0.0 , Concordance Index: 0.8785285688991481\n",
      "Training at Epoch 81 iteration 0 with loss 0.09824681. Total time 0.36027777777777775 hours\n",
      "Validation at Epoch 81 , MSE: 0.2351193859202968 , Pearson Correlation: 0.8370812869806603 with p-value: 0.0 , Concordance Index: 0.8871010966767438\n",
      "Training at Epoch 82 iteration 0 with loss 0.07054299. Total time 0.3647222222222222 hours\n",
      "Validation at Epoch 82 , MSE: 0.24492152426023586 , Pearson Correlation: 0.8399657525834944 with p-value: 0.0 , Concordance Index: 0.8812845785434331\n",
      "Training at Epoch 83 iteration 0 with loss 0.1414647. Total time 0.36916666666666664 hours\n",
      "Validation at Epoch 83 , MSE: 0.2573534725293072 , Pearson Correlation: 0.8372982630747147 with p-value: 0.0 , Concordance Index: 0.8900770100093339\n",
      "Training at Epoch 84 iteration 0 with loss 0.16297613. Total time 0.3736111111111111 hours\n",
      "Validation at Epoch 84 , MSE: 0.22991465094037175 , Pearson Correlation: 0.8421024745524424 with p-value: 0.0 , Concordance Index: 0.8893904121117531\n",
      "Training at Epoch 85 iteration 0 with loss 0.121485785. Total time 0.37805555555555553 hours\n",
      "Validation at Epoch 85 , MSE: 0.24844875917203943 , Pearson Correlation: 0.8398200787179432 with p-value: 0.0 , Concordance Index: 0.8900509975452103\n",
      "Training at Epoch 86 iteration 0 with loss 0.10980563. Total time 0.3825 hours\n",
      "Validation at Epoch 86 , MSE: 0.2713523547511837 , Pearson Correlation: 0.8415463760645798 with p-value: 0.0 , Concordance Index: 0.8872219781276709\n",
      "Training at Epoch 87 iteration 0 with loss 0.16112423. Total time 0.3869444444444444 hours\n",
      "Validation at Epoch 87 , MSE: 0.24794076275036428 , Pearson Correlation: 0.8331349828948391 with p-value: 0.0 , Concordance Index: 0.8817235115515014\n",
      "Training at Epoch 88 iteration 0 with loss 0.16837221. Total time 0.3913888888888889 hours\n",
      "Validation at Epoch 88 , MSE: 0.24014181281183622 , Pearson Correlation: 0.840295874520379 with p-value: 0.0 , Concordance Index: 0.8926483092991281\n",
      "Training at Epoch 89 iteration 0 with loss 0.1049573. Total time 0.3958333333333333 hours\n",
      "Validation at Epoch 89 , MSE: 0.24606932747974694 , Pearson Correlation: 0.8383762022143294 with p-value: 0.0 , Concordance Index: 0.8861738288379861\n",
      "Training at Epoch 90 iteration 0 with loss 0.10047522. Total time 0.4002777777777778 hours\n",
      "Validation at Epoch 90 , MSE: 0.24130639819215705 , Pearson Correlation: 0.8369384212292598 with p-value: 0.0 , Concordance Index: 0.8776111377064876\n",
      "Training at Epoch 91 iteration 0 with loss 0.10471411. Total time 0.4047222222222222 hours\n",
      "Validation at Epoch 91 , MSE: 0.23772039196584963 , Pearson Correlation: 0.8371127695353059 with p-value: 0.0 , Concordance Index: 0.8861714243244957\n",
      "Training at Epoch 92 iteration 0 with loss 0.10695014. Total time 0.4091666666666667 hours\n",
      "Validation at Epoch 92 , MSE: 0.23968848334246637 , Pearson Correlation: 0.836021981632256 with p-value: 0.0 , Concordance Index: 0.889560039608895\n",
      "Training at Epoch 93 iteration 0 with loss 0.105978556. Total time 0.4136111111111111 hours\n",
      "Validation at Epoch 93 , MSE: 0.2294795097717702 , Pearson Correlation: 0.8411782770529286 with p-value: 0.0 , Concordance Index: 0.8899521938999678\n",
      "Training at Epoch 94 iteration 0 with loss 0.10408662. Total time 0.41805555555555557 hours\n",
      "Validation at Epoch 94 , MSE: 0.2312359847568845 , Pearson Correlation: 0.8444026309064525 with p-value: 0.0 , Concordance Index: 0.8894238567084833\n",
      "Training at Epoch 95 iteration 0 with loss 0.07542435. Total time 0.4225 hours\n",
      "Validation at Epoch 95 , MSE: 0.24966500613630302 , Pearson Correlation: 0.8385146005900038 with p-value: 0.0 , Concordance Index: 0.8824568881660776\n",
      "Training at Epoch 96 iteration 0 with loss 0.12915573. Total time 0.42694444444444446 hours\n",
      "Validation at Epoch 96 , MSE: 0.2312719180233646 , Pearson Correlation: 0.8423205254291983 with p-value: 0.0 , Concordance Index: 0.8979889523534722\n",
      "Training at Epoch 97 iteration 0 with loss 0.06783591. Total time 0.4313888888888889 hours\n",
      "Validation at Epoch 97 , MSE: 0.24736706062773403 , Pearson Correlation: 0.8293536678649815 with p-value: 0.0 , Concordance Index: 0.8841603766779679\n",
      "Training at Epoch 98 iteration 0 with loss 0.08409114. Total time 0.43583333333333335 hours\n",
      "Validation at Epoch 98 , MSE: 0.24765422278098645 , Pearson Correlation: 0.8378666738953193 with p-value: 0.0 , Concordance Index: 0.8860909824186345\n",
      "Training at Epoch 99 iteration 0 with loss 0.076643385. Total time 0.44027777777777777 hours\n",
      "Validation at Epoch 99 , MSE: 0.23255303074729108 , Pearson Correlation: 0.8416208763763899 with p-value: 0.0 , Concordance Index: 0.891841704319162\n",
      "Training at Epoch 100 iteration 0 with loss 0.102493085. Total time 0.44472222222222224 hours\n",
      "Validation at Epoch 100 , MSE: 0.2653061350134501 , Pearson Correlation: 0.8313308868917589 with p-value: 0.0 , Concordance Index: 0.8742511579918377\n",
      "--- Go for Testing ---\n",
      "Testing MSE: 0.2863458219844648 , Pearson Correlation: 0.8195466518916844 with p-value: 0.0 , Concordance Index: 0.8519533960807405\n",
      "--- Training Finished ---\n"
     ]
    },
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "drug_encoding = 'Daylight'\n",
    "target_encoding = 'AAC'\n",
    "train, val, test = data_process(X_drug, X_target, y, \n",
    "                                drug_encoding, target_encoding, \n",
    "                                split_method='random',frac=[0.7,0.1,0.2], random_seed = 3)\n",
    "\n",
    "config = generate_config(drug_encoding = drug_encoding, \n",
    "                         target_encoding = target_encoding, \n",
    "                         cls_hidden_dims = [1024,1024,512], \n",
    "                         train_epoch = 100, \n",
    "                         LR = 0.001, \n",
    "                         batch_size = 256\n",
    "                        )\n",
    "model = models.model_initialize(**config)\n",
    "model.train(train, val, test)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "metadata": {},
   "outputs": [],
   "source": [
    "model.save_model('./model_daylight_aac_davis')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 20,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "in total: 30056 drug-target pairs\n",
      "encoding drug...\n",
      "unique drugs: 68\n",
      "drug encoding finished...\n",
      "encoding protein...\n",
      "unique target sequence: 379\n",
      "-- Encoding AAC takes time. Time Reference: 24s for ~100 sequences in a CPU. Calculate your time by the unique target sequence #, instead of the entire dataset.\n",
      "protein encoding finished...\n",
      "splitting dataset...\n",
      "Done.\n",
      "Let's use 1 GPU!\n",
      "--- Data Preparation ---\n",
      "--- Go for Training ---\n",
      "Training at Epoch 1 iteration 0 with loss 30.415342. Total time 0.0 hours\n",
      "Validation at Epoch 1 , MSE: 0.597644265458756 , Pearson Correlation: 0.5022846090377954 with p-value: 6.442827263775153e-192 , Concordance Index: 0.7695108853638115\n",
      "Training at Epoch 2 iteration 0 with loss 0.68322444. Total time 0.0044444444444444444 hours\n",
      "Validation at Epoch 2 , MSE: 0.5856314748832313 , Pearson Correlation: 0.5512794406454162 with p-value: 1.2755326315764469e-238 , Concordance Index: 0.7974109945046625\n",
      "Training at Epoch 3 iteration 0 with loss 0.4816273. Total time 0.009166666666666667 hours\n",
      "Validation at Epoch 3 , MSE: 0.638500222404363 , Pearson Correlation: 0.558345840864856 with p-value: 5.135478243253529e-246 , Concordance Index: 0.7959575238430112\n",
      "Training at Epoch 4 iteration 0 with loss 0.7661657. Total time 0.013333333333333334 hours\n",
      "Validation at Epoch 4 , MSE: 0.5735243079712867 , Pearson Correlation: 0.560057586902023 with p-value: 7.803193665395912e-248 , Concordance Index: 0.7963256783878486\n",
      "Training at Epoch 5 iteration 0 with loss 0.675996. Total time 0.017777777777777778 hours\n",
      "Validation at Epoch 5 , MSE: 0.9051984277941525 , Pearson Correlation: 0.5709075541844736 with p-value: 1.3056847814772004e-259 , Concordance Index: 0.799041144534167\n",
      "Training at Epoch 6 iteration 0 with loss 0.8344971. Total time 0.0225 hours\n",
      "Validation at Epoch 6 , MSE: 0.5280193370212554 , Pearson Correlation: 0.574040069538142 with p-value: 4.299165882330012e-263 , Concordance Index: 0.8001575753672406\n",
      "Training at Epoch 7 iteration 0 with loss 0.7332433. Total time 0.026944444444444444 hours\n",
      "Validation at Epoch 7 , MSE: 0.7632119461949568 , Pearson Correlation: 0.5889515925124325 with p-value: 3.3741537814454954e-280 , Concordance Index: 0.805550430209909\n",
      "Training at Epoch 8 iteration 0 with loss 0.6407914. Total time 0.03138888888888889 hours\n",
      "Validation at Epoch 8 , MSE: 0.5064613744209279 , Pearson Correlation: 0.6143918028100761 with p-value: 1.5684939048963e-311 , Concordance Index: 0.8085461463879948\n",
      "Training at Epoch 9 iteration 0 with loss 0.6228422. Total time 0.035833333333333335 hours\n",
      "Validation at Epoch 9 , MSE: 0.562282242883875 , Pearson Correlation: 0.6180569013335468 with p-value: 2.7698927e-316 , Concordance Index: 0.8159235979230165\n",
      "Training at Epoch 10 iteration 0 with loss 0.61559784. Total time 0.04027777777777778 hours\n",
      "Validation at Epoch 10 , MSE: 0.9665862490331628 , Pearson Correlation: 0.6290299233197081 with p-value: 0.0 , Concordance Index: 0.8221086813104561\n",
      "Training at Epoch 11 iteration 0 with loss 0.9625393. Total time 0.04472222222222222 hours\n",
      "Validation at Epoch 11 , MSE: 0.8326750978239548 , Pearson Correlation: 0.6355682496491151 with p-value: 0.0 , Concordance Index: 0.8266773225503797\n",
      "Training at Epoch 12 iteration 0 with loss 0.9625884. Total time 0.049166666666666664 hours\n",
      "Validation at Epoch 12 , MSE: 0.550118005786307 , Pearson Correlation: 0.6482266457785183 with p-value: 0.0 , Concordance Index: 0.8307017826338977\n",
      "Training at Epoch 13 iteration 0 with loss 0.51743996. Total time 0.05361111111111111 hours\n",
      "Validation at Epoch 13 , MSE: 0.47958375585555474 , Pearson Correlation: 0.6372231448067354 with p-value: 0.0 , Concordance Index: 0.8285226645685629\n",
      "Training at Epoch 14 iteration 0 with loss 0.42153937. Total time 0.058055555555555555 hours\n",
      "Validation at Epoch 14 , MSE: 0.45495473401238 , Pearson Correlation: 0.6548833430645574 with p-value: 0.0 , Concordance Index: 0.8356028944084026\n",
      "Training at Epoch 15 iteration 0 with loss 0.3679032. Total time 0.0625 hours\n",
      "Validation at Epoch 15 , MSE: 0.45390589626143907 , Pearson Correlation: 0.6512709912276775 with p-value: 0.0 , Concordance Index: 0.8278585938411139\n",
      "Training at Epoch 16 iteration 0 with loss 0.4590803. Total time 0.06694444444444445 hours\n",
      "Validation at Epoch 16 , MSE: 0.43694368285385204 , Pearson Correlation: 0.6669279457272302 with p-value: 0.0 , Concordance Index: 0.8351981855115955\n",
      "Training at Epoch 17 iteration 0 with loss 0.5506823. Total time 0.07166666666666667 hours\n",
      "Validation at Epoch 17 , MSE: 0.44193144193944184 , Pearson Correlation: 0.686410364758087 with p-value: 0.0 , Concordance Index: 0.8398162186437639\n",
      "Training at Epoch 18 iteration 0 with loss 0.3638929. Total time 0.07611111111111112 hours\n",
      "Validation at Epoch 18 , MSE: 0.40824042535351973 , Pearson Correlation: 0.7061828751518965 with p-value: 0.0 , Concordance Index: 0.8542630207472057\n",
      "Training at Epoch 19 iteration 0 with loss 0.41043073. Total time 0.08083333333333333 hours\n",
      "Validation at Epoch 19 , MSE: 0.4841843820076867 , Pearson Correlation: 0.7330703444823942 with p-value: 0.0 , Concordance Index: 0.8527764771004391\n",
      "Training at Epoch 20 iteration 0 with loss 0.3475096. Total time 0.08527777777777777 hours\n",
      "Validation at Epoch 20 , MSE: 0.3725451884910497 , Pearson Correlation: 0.7414421549964035 with p-value: 0.0 , Concordance Index: 0.8588142551528581\n",
      "Training at Epoch 21 iteration 0 with loss 0.31811947. Total time 0.08972222222222222 hours\n",
      "Validation at Epoch 21 , MSE: 0.3924041342406187 , Pearson Correlation: 0.7441501826247088 with p-value: 0.0 , Concordance Index: 0.8576473445003977\n",
      "Training at Epoch 22 iteration 0 with loss 0.38052887. Total time 0.09388888888888888 hours\n",
      "Validation at Epoch 22 , MSE: 0.3503904088663315 , Pearson Correlation: 0.7457479687941516 with p-value: 0.0 , Concordance Index: 0.8665209134410352\n",
      "Training at Epoch 23 iteration 0 with loss 0.2920114. Total time 0.09861111111111111 hours\n",
      "Validation at Epoch 23 , MSE: 0.349175679904365 , Pearson Correlation: 0.7509261237650975 with p-value: 0.0 , Concordance Index: 0.8701158598889096\n",
      "Training at Epoch 24 iteration 0 with loss 0.3349399. Total time 0.10305555555555555 hours\n",
      "Validation at Epoch 24 , MSE: 0.34088756027551237 , Pearson Correlation: 0.7542228557131369 with p-value: 0.0 , Concordance Index: 0.8651375052873259\n",
      "Training at Epoch 25 iteration 0 with loss 0.34270087. Total time 0.1075 hours\n",
      "Validation at Epoch 25 , MSE: 0.33519123011631763 , Pearson Correlation: 0.7643064895970485 with p-value: 0.0 , Concordance Index: 0.8737549761787473\n",
      "Training at Epoch 26 iteration 0 with loss 0.22295871. Total time 0.11194444444444444 hours\n",
      "Validation at Epoch 26 , MSE: 0.3326960096335455 , Pearson Correlation: 0.7660898623399884 with p-value: 0.0 , Concordance Index: 0.8733574476010771\n",
      "Training at Epoch 27 iteration 0 with loss 0.32465965. Total time 0.11638888888888889 hours\n",
      "Validation at Epoch 27 , MSE: 0.34915432976363864 , Pearson Correlation: 0.7663753578267378 with p-value: 0.0 , Concordance Index: 0.8685921091338882\n",
      "Training at Epoch 28 iteration 0 with loss 0.35819635. Total time 0.12083333333333333 hours\n",
      "Validation at Epoch 28 , MSE: 0.3454049980516746 , Pearson Correlation: 0.7737345607194361 with p-value: 0.0 , Concordance Index: 0.87617778992388\n",
      "Training at Epoch 29 iteration 0 with loss 0.23419505. Total time 0.12527777777777777 hours\n",
      "Validation at Epoch 29 , MSE: 0.333789040863172 , Pearson Correlation: 0.776627381308004 with p-value: 0.0 , Concordance Index: 0.8781963299430623\n",
      "Training at Epoch 30 iteration 0 with loss 0.313793. Total time 0.1297222222222222 hours\n",
      "Validation at Epoch 30 , MSE: 0.30213792425676583 , Pearson Correlation: 0.7851084515844087 with p-value: 0.0 , Concordance Index: 0.8805773672859438\n",
      "Training at Epoch 31 iteration 0 with loss 0.2299615. Total time 0.13416666666666666 hours\n",
      "Validation at Epoch 31 , MSE: 0.3133943094961911 , Pearson Correlation: 0.7778864843002503 with p-value: 0.0 , Concordance Index: 0.8758122464041832\n",
      "Training at Epoch 32 iteration 0 with loss 0.2692342. Total time 0.1386111111111111 hours\n",
      "Validation at Epoch 32 , MSE: 0.3075512639197476 , Pearson Correlation: 0.7817074360896338 with p-value: 0.0 , Concordance Index: 0.8790007432718234\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Training at Epoch 33 iteration 0 with loss 0.22432293. Total time 0.14333333333333334 hours\n",
      "Validation at Epoch 33 , MSE: 0.32834797224909945 , Pearson Correlation: 0.7816619056291014 with p-value: 0.0 , Concordance Index: 0.8816513689604812\n",
      "Training at Epoch 34 iteration 0 with loss 0.26770258. Total time 0.14777777777777779 hours\n",
      "Validation at Epoch 34 , MSE: 0.30953288878680946 , Pearson Correlation: 0.7847368774557187 with p-value: 0.0 , Concordance Index: 0.882068697812135\n",
      "Training at Epoch 35 iteration 0 with loss 0.22227652. Total time 0.15222222222222223 hours\n",
      "Validation at Epoch 35 , MSE: 0.3157685812036275 , Pearson Correlation: 0.7839151361763063 with p-value: 0.0 , Concordance Index: 0.8847882980815928\n",
      "Training at Epoch 36 iteration 0 with loss 0.21576764. Total time 0.15666666666666668 hours\n",
      "Validation at Epoch 36 , MSE: 0.3185862285747615 , Pearson Correlation: 0.787720347715241 with p-value: 0.0 , Concordance Index: 0.8815752140605444\n",
      "Training at Epoch 37 iteration 0 with loss 0.25553867. Total time 0.16111111111111112 hours\n",
      "Validation at Epoch 37 , MSE: 0.3668035984723895 , Pearson Correlation: 0.793896341073134 with p-value: 0.0 , Concordance Index: 0.8785755813447476\n",
      "Training at Epoch 38 iteration 0 with loss 0.3334456. Total time 0.16555555555555557 hours\n",
      "Validation at Epoch 38 , MSE: 0.31618471182426394 , Pearson Correlation: 0.7802821818717169 with p-value: 0.0 , Concordance Index: 0.8750506974048151\n",
      "Training at Epoch 39 iteration 0 with loss 0.18886888. Total time 0.17027777777777778 hours\n",
      "Validation at Epoch 39 , MSE: 0.2919379050226491 , Pearson Correlation: 0.7945630185031991 with p-value: 0.0 , Concordance Index: 0.8765220100715944\n",
      "Training at Epoch 40 iteration 0 with loss 0.20643798. Total time 0.17472222222222222 hours\n",
      "Validation at Epoch 40 , MSE: 0.30788136774493446 , Pearson Correlation: 0.7852792007615192 with p-value: 0.0 , Concordance Index: 0.8785398973344914\n",
      "Training at Epoch 41 iteration 0 with loss 0.22623138. Total time 0.17916666666666667 hours\n",
      "Validation at Epoch 41 , MSE: 0.29996866487594004 , Pearson Correlation: 0.7915910892312159 with p-value: 0.0 , Concordance Index: 0.8758899244021188\n",
      "Training at Epoch 42 iteration 0 with loss 0.24932943. Total time 0.1836111111111111 hours\n",
      "Validation at Epoch 42 , MSE: 0.3726563851476521 , Pearson Correlation: 0.7891778401957865 with p-value: 0.0 , Concordance Index: 0.8803040799878848\n",
      "Training at Epoch 43 iteration 0 with loss 0.2278703. Total time 0.18833333333333332 hours\n",
      "Validation at Epoch 43 , MSE: 0.2950469360062262 , Pearson Correlation: 0.8010316197025557 with p-value: 0.0 , Concordance Index: 0.8856908424385582\n",
      "Training at Epoch 44 iteration 0 with loss 0.20756084. Total time 0.19277777777777777 hours\n",
      "Validation at Epoch 44 , MSE: 0.283578894244147 , Pearson Correlation: 0.8026472093495944 with p-value: 0.0 , Concordance Index: 0.877300530734377\n",
      "Training at Epoch 45 iteration 0 with loss 0.14882667. Total time 0.1975 hours\n",
      "Validation at Epoch 45 , MSE: 0.2920459466273566 , Pearson Correlation: 0.79751508964039 with p-value: 0.0 , Concordance Index: 0.8805316743459817\n",
      "Training at Epoch 46 iteration 0 with loss 0.1906066. Total time 0.20194444444444445 hours\n",
      "Validation at Epoch 46 , MSE: 0.2793903779560768 , Pearson Correlation: 0.8028296683280326 with p-value: 0.0 , Concordance Index: 0.8795725577776347\n",
      "Training at Epoch 47 iteration 0 with loss 0.13754755. Total time 0.2063888888888889 hours\n",
      "Validation at Epoch 47 , MSE: 0.2941882429996436 , Pearson Correlation: 0.8039159236669958 with p-value: 0.0 , Concordance Index: 0.8863133543491846\n",
      "Training at Epoch 48 iteration 0 with loss 0.2322281. Total time 0.2111111111111111 hours\n",
      "Validation at Epoch 48 , MSE: 0.3085979589425381 , Pearson Correlation: 0.8037676108767102 with p-value: 0.0 , Concordance Index: 0.883670126565092\n",
      "Training at Epoch 49 iteration 0 with loss 0.21161371. Total time 0.21555555555555556 hours\n",
      "Validation at Epoch 49 , MSE: 0.30090409280211183 , Pearson Correlation: 0.7969673418244736 with p-value: 0.0 , Concordance Index: 0.8779719993663913\n",
      "Training at Epoch 50 iteration 0 with loss 0.21436591. Total time 0.22 hours\n",
      "Validation at Epoch 50 , MSE: 0.2977451551167527 , Pearson Correlation: 0.7990650454412387 with p-value: 0.0 , Concordance Index: 0.8811926988774332\n",
      "Training at Epoch 51 iteration 0 with loss 0.19542086. Total time 0.2247222222222222 hours\n",
      "Validation at Epoch 51 , MSE: 0.30076073459210434 , Pearson Correlation: 0.7969109479405583 with p-value: 0.0 , Concordance Index: 0.8830408695061855\n",
      "Training at Epoch 52 iteration 0 with loss 0.2858868. Total time 0.22916666666666666 hours\n",
      "Validation at Epoch 52 , MSE: 0.2865707222188669 , Pearson Correlation: 0.8076581051508802 with p-value: 0.0 , Concordance Index: 0.8878140410487966\n",
      "Training at Epoch 53 iteration 0 with loss 0.15549478. Total time 0.2336111111111111 hours\n",
      "Validation at Epoch 53 , MSE: 0.28428834311984263 , Pearson Correlation: 0.8072200642523262 with p-value: 0.0 , Concordance Index: 0.8828137103189454\n",
      "Training at Epoch 54 iteration 0 with loss 0.17360479. Total time 0.23833333333333334 hours\n",
      "Validation at Epoch 54 , MSE: 0.3024014846252616 , Pearson Correlation: 0.799866564364701 with p-value: 0.0 , Concordance Index: 0.881051703519836\n",
      "Training at Epoch 55 iteration 0 with loss 0.19208893. Total time 0.2427777777777778 hours\n",
      "Validation at Epoch 55 , MSE: 0.2760305820794537 , Pearson Correlation: 0.8060192989615009 with p-value: 0.0 , Concordance Index: 0.8834610269684083\n",
      "Training at Epoch 56 iteration 0 with loss 0.17603517. Total time 0.24722222222222223 hours\n",
      "Validation at Epoch 56 , MSE: 0.27634218055306936 , Pearson Correlation: 0.8095584305785067 with p-value: 0.0 , Concordance Index: 0.8805503866928234\n",
      "Training at Epoch 57 iteration 0 with loss 0.1662771. Total time 0.25166666666666665 hours\n",
      "Validation at Epoch 57 , MSE: 0.2983280450964387 , Pearson Correlation: 0.8097515695710713 with p-value: 0.0 , Concordance Index: 0.8814453155597951\n",
      "Training at Epoch 58 iteration 0 with loss 0.15143839. Total time 0.2561111111111111 hours\n",
      "Validation at Epoch 58 , MSE: 0.28243053223638737 , Pearson Correlation: 0.8034251633748909 with p-value: 0.0 , Concordance Index: 0.8776190758015412\n",
      "Training at Epoch 59 iteration 0 with loss 0.16521183. Total time 0.2608333333333333 hours\n",
      "Validation at Epoch 59 , MSE: 0.28711434562648863 , Pearson Correlation: 0.806737286964463 with p-value: 0.0 , Concordance Index: 0.8892013657402169\n",
      "Training at Epoch 60 iteration 0 with loss 0.14007354. Total time 0.2652777777777778 hours\n",
      "Validation at Epoch 60 , MSE: 0.2805159381087199 , Pearson Correlation: 0.8108869158598775 with p-value: 0.0 , Concordance Index: 0.8833080644122495\n",
      "Training at Epoch 61 iteration 0 with loss 0.12118949. Total time 0.2697222222222222 hours\n",
      "Validation at Epoch 61 , MSE: 0.2846452493865062 , Pearson Correlation: 0.807170995763241 with p-value: 0.0 , Concordance Index: 0.8797570702209101\n",
      "Training at Epoch 62 iteration 0 with loss 0.16415271. Total time 0.27416666666666667 hours\n",
      "Validation at Epoch 62 , MSE: 0.26838527453784605 , Pearson Correlation: 0.8163671895344422 with p-value: 0.0 , Concordance Index: 0.8829366460859863\n",
      "Training at Epoch 63 iteration 0 with loss 0.12712306. Total time 0.2786111111111111 hours\n",
      "Validation at Epoch 63 , MSE: 0.27150963164021874 , Pearson Correlation: 0.8129992164520027 with p-value: 0.0 , Concordance Index: 0.8850091472914096\n",
      "Training at Epoch 64 iteration 0 with loss 0.13657296. Total time 0.28305555555555556 hours\n",
      "Validation at Epoch 64 , MSE: 0.3220884323771342 , Pearson Correlation: 0.8147231995321201 with p-value: 0.0 , Concordance Index: 0.8871876126004592\n",
      "Training at Epoch 65 iteration 0 with loss 0.17814451. Total time 0.2875 hours\n",
      "Validation at Epoch 65 , MSE: 0.2642384826186703 , Pearson Correlation: 0.8150792490039157 with p-value: 0.0 , Concordance Index: 0.8829277250834222\n",
      "Training at Epoch 66 iteration 0 with loss 0.11270877. Total time 0.29194444444444445 hours\n",
      "Validation at Epoch 66 , MSE: 0.2990599481118786 , Pearson Correlation: 0.8101824938212127 with p-value: 0.0 , Concordance Index: 0.8914057237152451\n",
      "Training at Epoch 67 iteration 0 with loss 0.19711904. Total time 0.29638888888888887 hours\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Validation at Epoch 67 , MSE: 0.27679818858322264 , Pearson Correlation: 0.8150895265485233 with p-value: 0.0 , Concordance Index: 0.8907033579523993\n",
      "Training at Epoch 68 iteration 0 with loss 0.12478429. Total time 0.3011111111111111 hours\n",
      "Validation at Epoch 68 , MSE: 0.2594479823449427 , Pearson Correlation: 0.8205125650507176 with p-value: 0.0 , Concordance Index: 0.8830521839484619\n",
      "Training at Epoch 69 iteration 0 with loss 0.15847209. Total time 0.3055555555555556 hours\n",
      "Validation at Epoch 69 , MSE: 0.2768866245948212 , Pearson Correlation: 0.8180305357118526 with p-value: 0.0 , Concordance Index: 0.8866345104414896\n",
      "Training at Epoch 70 iteration 0 with loss 0.089035966. Total time 0.31 hours\n",
      "Validation at Epoch 70 , MSE: 0.27557341165099236 , Pearson Correlation: 0.8158229857401073 with p-value: 0.0 , Concordance Index: 0.8859319270932153\n",
      "Training at Epoch 71 iteration 0 with loss 0.14712405. Total time 0.31444444444444447 hours\n",
      "Validation at Epoch 71 , MSE: 0.2763396706988294 , Pearson Correlation: 0.8144643454350361 with p-value: 0.0 , Concordance Index: 0.8845644026757785\n",
      "Training at Epoch 72 iteration 0 with loss 0.12132509. Total time 0.3188888888888889 hours\n",
      "Validation at Epoch 72 , MSE: 0.27716584946409173 , Pearson Correlation: 0.8148911191077014 with p-value: 0.0 , Concordance Index: 0.886839040744177\n",
      "Training at Epoch 73 iteration 0 with loss 0.10544117. Total time 0.3236111111111111 hours\n",
      "Validation at Epoch 73 , MSE: 0.26793748480836316 , Pearson Correlation: 0.8149321072659617 with p-value: 0.0 , Concordance Index: 0.8800675646272239\n",
      "Training at Epoch 74 iteration 0 with loss 0.13581659. Total time 0.32805555555555554 hours\n",
      "Validation at Epoch 74 , MSE: 0.2558355696344577 , Pearson Correlation: 0.8222411089571661 with p-value: 0.0 , Concordance Index: 0.8872652905983948\n",
      "Training at Epoch 75 iteration 0 with loss 0.115095586. Total time 0.3325 hours\n",
      "Validation at Epoch 75 , MSE: 0.2600641361372346 , Pearson Correlation: 0.8260246545305178 with p-value: 0.0 , Concordance Index: 0.8914688234894784\n",
      "Training at Epoch 76 iteration 0 with loss 0.09946818. Total time 0.33694444444444444 hours\n",
      "Validation at Epoch 76 , MSE: 0.2614434804424742 , Pearson Correlation: 0.8266540661739318 with p-value: 0.0 , Concordance Index: 0.8874948432253471\n",
      "Training at Epoch 77 iteration 0 with loss 0.099844635. Total time 0.3413888888888889 hours\n",
      "Validation at Epoch 77 , MSE: 0.2829765698660467 , Pearson Correlation: 0.82531515175328 with p-value: 0.0 , Concordance Index: 0.8883627914991984\n",
      "Training at Epoch 78 iteration 0 with loss 0.13511811. Total time 0.3458333333333333 hours\n",
      "Validation at Epoch 78 , MSE: 0.2544872235959276 , Pearson Correlation: 0.8265754491487615 with p-value: 0.0 , Concordance Index: 0.8912329608851027\n",
      "Training at Epoch 79 iteration 0 with loss 0.09744461. Total time 0.3502777777777778 hours\n",
      "Validation at Epoch 79 , MSE: 0.2725706671529024 , Pearson Correlation: 0.8227551223285097 with p-value: 0.0 , Concordance Index: 0.887076208861123\n",
      "Training at Epoch 80 iteration 0 with loss 0.14291498. Total time 0.3547222222222222 hours\n",
      "Validation at Epoch 80 , MSE: 0.2754979085160286 , Pearson Correlation: 0.81917304269691 with p-value: 0.0 , Concordance Index: 0.888721589870615\n",
      "Training at Epoch 81 iteration 0 with loss 0.1022469. Total time 0.3591666666666667 hours\n",
      "Validation at Epoch 81 , MSE: 0.27552343199028323 , Pearson Correlation: 0.8157229748648812 with p-value: 0.0 , Concordance Index: 0.8900910725569073\n",
      "Training at Epoch 82 iteration 0 with loss 0.11984968. Total time 0.3636111111111111 hours\n",
      "Validation at Epoch 82 , MSE: 0.26319192478873954 , Pearson Correlation: 0.8215879866930871 with p-value: 0.0 , Concordance Index: 0.8885224992036374\n",
      "Training at Epoch 83 iteration 0 with loss 0.13903712. Total time 0.36833333333333335 hours\n",
      "Validation at Epoch 83 , MSE: 0.27848667813467476 , Pearson Correlation: 0.8155731335384953 with p-value: 0.0 , Concordance Index: 0.8828391678140671\n",
      "Training at Epoch 84 iteration 0 with loss 0.124278024. Total time 0.37277777777777776 hours\n",
      "Validation at Epoch 84 , MSE: 0.2713266136983424 , Pearson Correlation: 0.8172071575439513 with p-value: 0.0 , Concordance Index: 0.8865761975466808\n",
      "Training at Epoch 85 iteration 0 with loss 0.085026614. Total time 0.37722222222222224 hours\n",
      "Validation at Epoch 85 , MSE: 0.29610717021479765 , Pearson Correlation: 0.8212831336692376 with p-value: 0.0 , Concordance Index: 0.8853202944540085\n",
      "Training at Epoch 86 iteration 0 with loss 0.1300754. Total time 0.38166666666666665 hours\n",
      "Validation at Epoch 86 , MSE: 0.27255257765338803 , Pearson Correlation: 0.8236915113102541 with p-value: 0.0 , Concordance Index: 0.8914209546952324\n",
      "Training at Epoch 87 iteration 0 with loss 0.16431653. Total time 0.3861111111111111 hours\n",
      "Validation at Epoch 87 , MSE: 0.26865999519865263 , Pearson Correlation: 0.8167748357818053 with p-value: 0.0 , Concordance Index: 0.8893765220100716\n",
      "Training at Epoch 88 iteration 0 with loss 0.10871324. Total time 0.39055555555555554 hours\n",
      "Validation at Epoch 88 , MSE: 0.2630846138817539 , Pearson Correlation: 0.827465670201082 with p-value: 0.0 , Concordance Index: 0.8911087196054915\n",
      "Training at Epoch 89 iteration 0 with loss 0.091313206. Total time 0.395 hours\n",
      "Validation at Epoch 89 , MSE: 0.2655286717491828 , Pearson Correlation: 0.8238822023515828 with p-value: 0.0 , Concordance Index: 0.8902742794876124\n",
      "Training at Epoch 90 iteration 0 with loss 0.12660065. Total time 0.39944444444444444 hours\n",
      "Validation at Epoch 90 , MSE: 0.2528937168942911 , Pearson Correlation: 0.8252329567512904 with p-value: 0.0 , Concordance Index: 0.890462708468599\n",
      "Training at Epoch 91 iteration 0 with loss 0.11103462. Total time 0.4038888888888889 hours\n",
      "Validation at Epoch 91 , MSE: 0.2552801449740519 , Pearson Correlation: 0.8237109453300262 with p-value: 0.0 , Concordance Index: 0.8841638279021109\n",
      "Training at Epoch 92 iteration 0 with loss 0.10192589. Total time 0.4083333333333333 hours\n",
      "Validation at Epoch 92 , MSE: 0.2569245785123905 , Pearson Correlation: 0.8292358335644443 with p-value: 0.0 , Concordance Index: 0.8965289902121371\n",
      "Training at Epoch 93 iteration 0 with loss 0.07368076. Total time 0.4127777777777778 hours\n",
      "Validation at Epoch 93 , MSE: 0.2508656493635737 , Pearson Correlation: 0.8285210637060695 with p-value: 0.0 , Concordance Index: 0.8971295259944959\n",
      "Training at Epoch 94 iteration 0 with loss 0.105766706. Total time 0.4172222222222222 hours\n",
      "Validation at Epoch 94 , MSE: 0.25485678524511063 , Pearson Correlation: 0.8281907839078141 with p-value: 0.0 , Concordance Index: 0.891056716688106\n",
      "Training at Epoch 95 iteration 0 with loss 0.094012074. Total time 0.42194444444444446 hours\n",
      "Validation at Epoch 95 , MSE: 0.2672516537587376 , Pearson Correlation: 0.8260131064313803 with p-value: 0.0 , Concordance Index: 0.8863788475631302\n",
      "Training at Epoch 96 iteration 0 with loss 0.12909196. Total time 0.4263888888888889 hours\n",
      "Validation at Epoch 96 , MSE: 0.276125432412453 , Pearson Correlation: 0.8255195374136208 with p-value: 0.0 , Concordance Index: 0.8903941690586558\n",
      "Training at Epoch 97 iteration 0 with loss 0.099292755. Total time 0.43083333333333335 hours\n",
      "Validation at Epoch 97 , MSE: 0.262921012690938 , Pearson Correlation: 0.8276751381105122 with p-value: 0.0 , Concordance Index: 0.8942726293197235\n",
      "Training at Epoch 98 iteration 0 with loss 0.12282055. Total time 0.43555555555555553 hours\n",
      "Validation at Epoch 98 , MSE: 0.25851438308884883 , Pearson Correlation: 0.8213875176149789 with p-value: 0.0 , Concordance Index: 0.8885266333267767\n",
      "Training at Epoch 99 iteration 0 with loss 0.09921359. Total time 0.44 hours\n",
      "Validation at Epoch 99 , MSE: 0.25886628850547816 , Pearson Correlation: 0.8279165872385759 with p-value: 0.0 , Concordance Index: 0.886174970016728\n",
      "Training at Epoch 100 iteration 0 with loss 0.10398693. Total time 0.44472222222222224 hours\n",
      "Validation at Epoch 100 , MSE: 0.25672461152611914 , Pearson Correlation: 0.8285570092152404 with p-value: 0.0 , Concordance Index: 0.8920323697490109\n",
      "--- Go for Testing ---\n",
      "Testing MSE: 0.281850117836544 , Pearson Correlation: 0.8065340594699608 with p-value: 0.0 , Concordance Index: 0.8535215947451759\n",
      "--- Training Finished ---\n"
     ]
    },
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "drug_encoding = 'Daylight'\n",
    "target_encoding = 'AAC'\n",
    "train, val, test = data_process(X_drug, X_target, y, \n",
    "                                drug_encoding, target_encoding, \n",
    "                                split_method='random',frac=[0.7,0.1,0.2], random_seed = 4)\n",
    "\n",
    "config = generate_config(drug_encoding = drug_encoding, \n",
    "                         target_encoding = target_encoding, \n",
    "                         cls_hidden_dims = [1024,1024,512], \n",
    "                         train_epoch = 100, \n",
    "                         LR = 0.001, \n",
    "                         batch_size = 256\n",
    "                        )\n",
    "model = models.model_initialize(**config)\n",
    "model.train(train, val, test)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 21,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "in total: 30056 drug-target pairs\n",
      "encoding drug...\n",
      "unique drugs: 68\n",
      "drug encoding finished...\n",
      "encoding protein...\n",
      "unique target sequence: 379\n",
      "-- Encoding AAC takes time. Time Reference: 24s for ~100 sequences in a CPU. Calculate your time by the unique target sequence #, instead of the entire dataset.\n",
      "protein encoding finished...\n",
      "splitting dataset...\n",
      "Done.\n",
      "Let's use 1 GPU!\n",
      "--- Data Preparation ---\n",
      "--- Go for Training ---\n",
      "Training at Epoch 1 iteration 0 with loss 31.208525. Total time 0.0 hours\n",
      "Validation at Epoch 1 , MSE: 0.5806354832674486 , Pearson Correlation: 0.5308263905270906 with p-value: 3.4635955070887546e-218 , Concordance Index: 0.7804595644121116\n",
      "Training at Epoch 2 iteration 0 with loss 0.61080545. Total time 0.004722222222222222 hours\n",
      "Validation at Epoch 2 , MSE: 0.5669940899150946 , Pearson Correlation: 0.5478108932424763 with p-value: 4.689809267122636e-235 , Concordance Index: 0.7851076032747791\n",
      "Training at Epoch 3 iteration 0 with loss 0.35325673. Total time 0.009166666666666667 hours\n",
      "Validation at Epoch 3 , MSE: 0.6301140349184495 , Pearson Correlation: 0.5510184367044064 with p-value: 2.3738322232016395e-238 , Concordance Index: 0.784841532858834\n",
      "Training at Epoch 4 iteration 0 with loss 0.63822806. Total time 0.013888888888888888 hours\n",
      "Validation at Epoch 4 , MSE: 0.9797970929756762 , Pearson Correlation: 0.5542845525560927 with p-value: 9.605003041463503e-242 , Concordance Index: 0.7865444697673717\n",
      "Training at Epoch 5 iteration 0 with loss 1.0292549. Total time 0.018333333333333333 hours\n",
      "Validation at Epoch 5 , MSE: 0.5961499083712409 , Pearson Correlation: 0.5551242041173625 with p-value: 1.270971897079741e-242 , Concordance Index: 0.7886238725966878\n",
      "Training at Epoch 6 iteration 0 with loss 0.54390496. Total time 0.023055555555555555 hours\n",
      "Validation at Epoch 6 , MSE: 0.6970079488422833 , Pearson Correlation: 0.5682683026800041 with p-value: 1.0493413375645567e-256 , Concordance Index: 0.7925407568560567\n",
      "Training at Epoch 7 iteration 0 with loss 0.8317281. Total time 0.0275 hours\n",
      "Validation at Epoch 7 , MSE: 0.5783754951259837 , Pearson Correlation: 0.5882697104994202 with p-value: 2.1374007978487793e-279 , Concordance Index: 0.7946857070163674\n",
      "Training at Epoch 8 iteration 0 with loss 0.6677745. Total time 0.03222222222222222 hours\n",
      "Validation at Epoch 8 , MSE: 0.7080543919316106 , Pearson Correlation: 0.5988713001507442 with p-value: 4.421007348075195e-292 , Concordance Index: 0.7911899212353947\n",
      "Training at Epoch 9 iteration 0 with loss 0.7726254. Total time 0.03666666666666667 hours\n",
      "Validation at Epoch 9 , MSE: 0.5550205227936169 , Pearson Correlation: 0.5985433339938967 with p-value: 1.1093208752552613e-291 , Concordance Index: 0.7957077279009546\n",
      "Training at Epoch 10 iteration 0 with loss 0.5972667. Total time 0.04138888888888889 hours\n",
      "Validation at Epoch 10 , MSE: 0.5226175105778976 , Pearson Correlation: 0.6288961627379815 with p-value: 0.0 , Concordance Index: 0.8148635041516903\n",
      "Training at Epoch 11 iteration 0 with loss 0.5527023. Total time 0.04611111111111111 hours\n",
      "Validation at Epoch 11 , MSE: 0.4972736401258668 , Pearson Correlation: 0.6264914576326918 with p-value: 0.0 , Concordance Index: 0.8108282465873343\n",
      "Training at Epoch 12 iteration 0 with loss 0.48982412. Total time 0.050555555555555555 hours\n",
      "Validation at Epoch 12 , MSE: 0.5211634190742358 , Pearson Correlation: 0.6200033571518415 with p-value: 7.8078e-319 , Concordance Index: 0.8080420537876223\n",
      "Training at Epoch 13 iteration 0 with loss 0.58712256. Total time 0.05527777777777778 hours\n",
      "Validation at Epoch 13 , MSE: 0.4980722670932525 , Pearson Correlation: 0.6307708212264915 with p-value: 0.0 , Concordance Index: 0.8032545112303708\n",
      "Training at Epoch 14 iteration 0 with loss 0.42574993. Total time 0.059722222222222225 hours\n",
      "Validation at Epoch 14 , MSE: 0.4929526830229977 , Pearson Correlation: 0.6330652195705783 with p-value: 0.0 , Concordance Index: 0.8151330244271616\n",
      "Training at Epoch 15 iteration 0 with loss 0.55751514. Total time 0.06444444444444444 hours\n",
      "Validation at Epoch 15 , MSE: 0.47642043379961974 , Pearson Correlation: 0.6418919217883289 with p-value: 0.0 , Concordance Index: 0.8167893882320979\n",
      "Training at Epoch 16 iteration 0 with loss 0.38180992. Total time 0.06888888888888889 hours\n",
      "Validation at Epoch 16 , MSE: 0.47506539670750514 , Pearson Correlation: 0.6504108027272005 with p-value: 0.0 , Concordance Index: 0.8205048869416348\n",
      "Training at Epoch 17 iteration 0 with loss 0.58362126. Total time 0.07361111111111111 hours\n",
      "Validation at Epoch 17 , MSE: 0.5273476419226137 , Pearson Correlation: 0.6730101140084901 with p-value: 0.0 , Concordance Index: 0.826476593781197\n",
      "Training at Epoch 18 iteration 0 with loss 0.5390808. Total time 0.07805555555555556 hours\n",
      "Validation at Epoch 18 , MSE: 0.4288612841540555 , Pearson Correlation: 0.699816602766681 with p-value: 0.0 , Concordance Index: 0.8242654494412306\n",
      "Training at Epoch 19 iteration 0 with loss 0.34248182. Total time 0.08277777777777778 hours\n",
      "Validation at Epoch 19 , MSE: 0.48158641359393095 , Pearson Correlation: 0.7145566528206382 with p-value: 0.0 , Concordance Index: 0.8307604568476478\n",
      "Training at Epoch 20 iteration 0 with loss 0.5335687. Total time 0.08722222222222223 hours\n",
      "Validation at Epoch 20 , MSE: 0.3918664523966241 , Pearson Correlation: 0.7323885908254275 with p-value: 0.0 , Concordance Index: 0.8407469377106301\n",
      "Training at Epoch 21 iteration 0 with loss 0.43720856. Total time 0.09194444444444444 hours\n",
      "Validation at Epoch 21 , MSE: 0.44283202367554947 , Pearson Correlation: 0.7324843517932195 with p-value: 0.0 , Concordance Index: 0.8366894716755752\n",
      "Training at Epoch 22 iteration 0 with loss 0.38520753. Total time 0.09666666666666666 hours\n",
      "Validation at Epoch 22 , MSE: 0.35307876671498156 , Pearson Correlation: 0.7486382353132807 with p-value: 0.0 , Concordance Index: 0.8366696349833005\n",
      "Training at Epoch 23 iteration 0 with loss 0.23175436. Total time 0.10111111111111111 hours\n",
      "Validation at Epoch 23 , MSE: 0.48856210934847893 , Pearson Correlation: 0.753207738377684 with p-value: 0.0 , Concordance Index: 0.8403920334118895\n",
      "Training at Epoch 24 iteration 0 with loss 0.55084825. Total time 0.10555555555555556 hours\n",
      "Validation at Epoch 24 , MSE: 0.4210010559706903 , Pearson Correlation: 0.753633648289342 with p-value: 0.0 , Concordance Index: 0.8421350749374173\n",
      "Training at Epoch 25 iteration 0 with loss 0.44830844. Total time 0.11027777777777778 hours\n",
      "Validation at Epoch 25 , MSE: 0.3399859163858222 , Pearson Correlation: 0.762864161147924 with p-value: 0.0 , Concordance Index: 0.8448184188000095\n",
      "Training at Epoch 26 iteration 0 with loss 0.28772157. Total time 0.11472222222222223 hours\n",
      "Validation at Epoch 26 , MSE: 0.5375471022313871 , Pearson Correlation: 0.7776007141920979 with p-value: 0.0 , Concordance Index: 0.8455817002201441\n",
      "Training at Epoch 27 iteration 0 with loss 0.5318042. Total time 0.11916666666666667 hours\n",
      "Validation at Epoch 27 , MSE: 0.3683160083573407 , Pearson Correlation: 0.7782747653874106 with p-value: 0.0 , Concordance Index: 0.8440943795319834\n",
      "Training at Epoch 28 iteration 0 with loss 0.35486546. Total time 0.1238888888888889 hours\n",
      "Validation at Epoch 28 , MSE: 0.370415402116958 , Pearson Correlation: 0.7737487302220721 with p-value: 0.0 , Concordance Index: 0.8453281355449808\n",
      "Training at Epoch 29 iteration 0 with loss 0.47573823. Total time 0.12833333333333333 hours\n",
      "Validation at Epoch 29 , MSE: 0.32392071681191087 , Pearson Correlation: 0.7798378979441853 with p-value: 0.0 , Concordance Index: 0.849836455096844\n",
      "Training at Epoch 30 iteration 0 with loss 0.33663827. Total time 0.13277777777777777 hours\n",
      "Validation at Epoch 30 , MSE: 0.3111363367619637 , Pearson Correlation: 0.7854104848786599 with p-value: 0.0 , Concordance Index: 0.8496721555369168\n",
      "Training at Epoch 31 iteration 0 with loss 0.31132513. Total time 0.1375 hours\n",
      "Validation at Epoch 31 , MSE: 0.2945224539136106 , Pearson Correlation: 0.8000437415734761 with p-value: 0.0 , Concordance Index: 0.8606103663966432\n",
      "Training at Epoch 32 iteration 0 with loss 0.2675798. Total time 0.14194444444444446 hours\n",
      "Validation at Epoch 32 , MSE: 0.3166677374566654 , Pearson Correlation: 0.7938446296799447 with p-value: 0.0 , Concordance Index: 0.8562971795242212\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Training at Epoch 33 iteration 0 with loss 0.29469612. Total time 0.1463888888888889 hours\n",
      "Validation at Epoch 33 , MSE: 0.2920422235785991 , Pearson Correlation: 0.7977561631441544 with p-value: 0.0 , Concordance Index: 0.8605711242445346\n",
      "Training at Epoch 34 iteration 0 with loss 0.25720245. Total time 0.1511111111111111 hours\n",
      "Validation at Epoch 34 , MSE: 0.34922402151093607 , Pearson Correlation: 0.7970544759680823 with p-value: 0.0 , Concordance Index: 0.8532030867618109\n",
      "Training at Epoch 35 iteration 0 with loss 0.3377993. Total time 0.15555555555555556 hours\n",
      "Validation at Epoch 35 , MSE: 0.3037009698574468 , Pearson Correlation: 0.8011539720836757 with p-value: 0.0 , Concordance Index: 0.8529076925398944\n",
      "Training at Epoch 36 iteration 0 with loss 0.3581165. Total time 0.16027777777777777 hours\n",
      "Validation at Epoch 36 , MSE: 0.2889946139336768 , Pearson Correlation: 0.8017710676549953 with p-value: 0.0 , Concordance Index: 0.8574972994068398\n",
      "Training at Epoch 37 iteration 0 with loss 0.25212952. Total time 0.16472222222222221 hours\n",
      "Validation at Epoch 37 , MSE: 0.32274606201719613 , Pearson Correlation: 0.8024254238369399 with p-value: 0.0 , Concordance Index: 0.8606590956624485\n",
      "Training at Epoch 38 iteration 0 with loss 0.2652274. Total time 0.16916666666666666 hours\n",
      "Validation at Epoch 38 , MSE: 0.31987595197400615 , Pearson Correlation: 0.795355480891816 with p-value: 0.0 , Concordance Index: 0.8541157902226669\n",
      "Training at Epoch 39 iteration 0 with loss 0.26201344. Total time 0.1738888888888889 hours\n",
      "Validation at Epoch 39 , MSE: 0.3775049095847422 , Pearson Correlation: 0.8061125335498938 with p-value: 0.0 , Concordance Index: 0.8586928913488304\n",
      "Training at Epoch 40 iteration 0 with loss 0.32721454. Total time 0.17833333333333334 hours\n",
      "Validation at Epoch 40 , MSE: 0.29524586478398607 , Pearson Correlation: 0.7987588400864818 with p-value: 0.0 , Concordance Index: 0.8600178530230472\n",
      "Training at Epoch 41 iteration 0 with loss 0.25129583. Total time 0.18305555555555555 hours\n",
      "Validation at Epoch 41 , MSE: 0.2989103354171704 , Pearson Correlation: 0.8059816438449082 with p-value: 0.0 , Concordance Index: 0.8595008053265831\n",
      "Training at Epoch 42 iteration 0 with loss 0.24117641. Total time 0.1875 hours\n",
      "Validation at Epoch 42 , MSE: 0.2842756335591142 , Pearson Correlation: 0.8038280958238461 with p-value: 0.0 , Concordance Index: 0.8526925075519581\n",
      "Training at Epoch 43 iteration 0 with loss 0.2506232. Total time 0.19194444444444445 hours\n",
      "Validation at Epoch 43 , MSE: 0.28731941064530064 , Pearson Correlation: 0.8076481996779465 with p-value: 0.0 , Concordance Index: 0.8587336428144816\n",
      "Training at Epoch 44 iteration 0 with loss 0.22620839. Total time 0.19666666666666666 hours\n",
      "Validation at Epoch 44 , MSE: 0.2797009746053413 , Pearson Correlation: 0.808313627444439 with p-value: 0.0 , Concordance Index: 0.8672720451414119\n",
      "Training at Epoch 45 iteration 0 with loss 0.24655388. Total time 0.2011111111111111 hours\n",
      "Validation at Epoch 45 , MSE: 0.28683479557970687 , Pearson Correlation: 0.806943262339818 with p-value: 0.0 , Concordance Index: 0.854040971394196\n",
      "Training at Epoch 46 iteration 0 with loss 0.2176475. Total time 0.20555555555555555 hours\n",
      "Validation at Epoch 46 , MSE: 0.2931254994249014 , Pearson Correlation: 0.8048856013443864 with p-value: 0.0 , Concordance Index: 0.8558219613745103\n",
      "Training at Epoch 47 iteration 0 with loss 0.18790251. Total time 0.21027777777777779 hours\n",
      "Validation at Epoch 47 , MSE: 0.3122399183266454 , Pearson Correlation: 0.8170772017283681 with p-value: 0.0 , Concordance Index: 0.8668567683009657\n",
      "Training at Epoch 48 iteration 0 with loss 0.22438799. Total time 0.21472222222222223 hours\n",
      "Validation at Epoch 48 , MSE: 0.28255876466196894 , Pearson Correlation: 0.8069645158746239 with p-value: 0.0 , Concordance Index: 0.8544165748500928\n",
      "Training at Epoch 49 iteration 0 with loss 0.18198995. Total time 0.21916666666666668 hours\n",
      "Validation at Epoch 49 , MSE: 0.2726138640645464 , Pearson Correlation: 0.8128351492655419 with p-value: 0.0 , Concordance Index: 0.8637805716848467\n",
      "Training at Epoch 50 iteration 0 with loss 0.20346984. Total time 0.2238888888888889 hours\n",
      "Validation at Epoch 50 , MSE: 0.28772597934634003 , Pearson Correlation: 0.8069478614036086 with p-value: 0.0 , Concordance Index: 0.8635888888649316\n",
      "Training at Epoch 51 iteration 0 with loss 0.21200421. Total time 0.22833333333333333 hours\n",
      "Validation at Epoch 51 , MSE: 0.2869819804408593 , Pearson Correlation: 0.8119833023017946 with p-value: 0.0 , Concordance Index: 0.8605655182228049\n",
      "Training at Epoch 52 iteration 0 with loss 0.23865573. Total time 0.23277777777777778 hours\n",
      "Validation at Epoch 52 , MSE: 0.3291171554684943 , Pearson Correlation: 0.8173058435194038 with p-value: 0.0 , Concordance Index: 0.86924967711471\n",
      "Training at Epoch 53 iteration 0 with loss 0.21742126. Total time 0.2375 hours\n",
      "Validation at Epoch 53 , MSE: 0.27268172857738093 , Pearson Correlation: 0.8132009208502282 with p-value: 0.0 , Concordance Index: 0.8713916086479354\n",
      "Training at Epoch 54 iteration 0 with loss 0.26058936. Total time 0.24194444444444443 hours\n",
      "Validation at Epoch 54 , MSE: 0.27982290026031886 , Pearson Correlation: 0.8103490579940789 with p-value: 0.0 , Concordance Index: 0.8679540392464644\n",
      "Training at Epoch 55 iteration 0 with loss 0.21423608. Total time 0.24638888888888888 hours\n",
      "Validation at Epoch 55 , MSE: 0.28709790399448853 , Pearson Correlation: 0.8195193565205506 with p-value: 0.0 , Concordance Index: 0.8723868931211958\n",
      "Training at Epoch 56 iteration 0 with loss 0.18421924. Total time 0.2511111111111111 hours\n",
      "Validation at Epoch 56 , MSE: 0.2671433037876531 , Pearson Correlation: 0.826863894847241 with p-value: 0.0 , Concordance Index: 0.869223371935824\n",
      "Training at Epoch 57 iteration 0 with loss 0.14883156. Total time 0.25555555555555554 hours\n",
      "Validation at Epoch 57 , MSE: 0.3038186258690201 , Pearson Correlation: 0.8225113518593025 with p-value: 0.0 , Concordance Index: 0.8755150532464256\n",
      "Training at Epoch 58 iteration 0 with loss 0.15666279. Total time 0.2602777777777778 hours\n",
      "Validation at Epoch 58 , MSE: 0.2604894066951526 , Pearson Correlation: 0.8282084695888657 with p-value: 0.0 , Concordance Index: 0.8708586053511633\n",
      "Training at Epoch 59 iteration 0 with loss 0.15105453. Total time 0.26472222222222225 hours\n",
      "Validation at Epoch 59 , MSE: 0.2688259141853601 , Pearson Correlation: 0.8180757233906989 with p-value: 0.0 , Concordance Index: 0.8713176522843461\n",
      "Training at Epoch 60 iteration 0 with loss 0.23368783. Total time 0.26916666666666667 hours\n",
      "Validation at Epoch 60 , MSE: 0.2550447855714127 , Pearson Correlation: 0.8305172789496168 with p-value: 0.0 , Concordance Index: 0.8700036870373684\n",
      "Training at Epoch 61 iteration 0 with loss 0.115248345. Total time 0.2738888888888889 hours\n",
      "Validation at Epoch 61 , MSE: 0.2756477892530458 , Pearson Correlation: 0.8239085118574816 with p-value: 0.0 , Concordance Index: 0.8639537115098095\n",
      "Training at Epoch 62 iteration 0 with loss 0.20598397. Total time 0.2783333333333333 hours\n",
      "Validation at Epoch 62 , MSE: 0.26526957384079436 , Pearson Correlation: 0.8278937040307972 with p-value: 0.0 , Concordance Index: 0.8715554769754219\n",
      "Training at Epoch 63 iteration 0 with loss 0.18995725. Total time 0.2827777777777778 hours\n",
      "Validation at Epoch 63 , MSE: 0.25966442428013664 , Pearson Correlation: 0.8250495130970139 with p-value: 0.0 , Concordance Index: 0.8687317669533644\n",
      "Training at Epoch 64 iteration 0 with loss 0.28505135. Total time 0.2875 hours\n",
      "Validation at Epoch 64 , MSE: 0.26325783459347124 , Pearson Correlation: 0.8285450460817984 with p-value: 0.0 , Concordance Index: 0.8729815626569956\n",
      "Training at Epoch 65 iteration 0 with loss 0.2002254. Total time 0.29194444444444445 hours\n",
      "Validation at Epoch 65 , MSE: 0.2702494473653108 , Pearson Correlation: 0.8355282542295623 with p-value: 0.0 , Concordance Index: 0.8790073891678724\n",
      "Training at Epoch 66 iteration 0 with loss 0.16050795. Total time 0.29638888888888887 hours\n",
      "Validation at Epoch 66 , MSE: 0.2598489995133876 , Pearson Correlation: 0.8307101777755247 with p-value: 0.0 , Concordance Index: 0.8696339052194219\n",
      "Training at Epoch 67 iteration 0 with loss 0.18876728. Total time 0.30083333333333334 hours\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Validation at Epoch 67 , MSE: 0.25366977261317597 , Pearson Correlation: 0.82908421788315 with p-value: 0.0 , Concordance Index: 0.8694333821344712\n",
      "Training at Epoch 68 iteration 0 with loss 0.1197187. Total time 0.30527777777777776 hours\n",
      "Validation at Epoch 68 , MSE: 0.24880973942120788 , Pearson Correlation: 0.8315622711662181 with p-value: 0.0 , Concordance Index: 0.8760019146720369\n",
      "Training at Epoch 69 iteration 0 with loss 0.12127585. Total time 0.31 hours\n",
      "Validation at Epoch 69 , MSE: 0.25458089426706887 , Pearson Correlation: 0.8309931567967482 with p-value: 0.0 , Concordance Index: 0.8774467589647834\n",
      "Training at Epoch 70 iteration 0 with loss 0.16763896. Total time 0.31416666666666665 hours\n",
      "Validation at Epoch 70 , MSE: 0.24782743174551242 , Pearson Correlation: 0.8342114447345709 with p-value: 0.0 , Concordance Index: 0.8831963810973572\n",
      "Training at Epoch 71 iteration 0 with loss 0.12881391. Total time 0.3188888888888889 hours\n",
      "Validation at Epoch 71 , MSE: 0.2478348653358513 , Pearson Correlation: 0.8391172758771089 with p-value: 0.0 , Concordance Index: 0.8737560561205898\n",
      "Training at Epoch 72 iteration 0 with loss 0.12109891. Total time 0.3233333333333333 hours\n",
      "Validation at Epoch 72 , MSE: 0.24862339310301784 , Pearson Correlation: 0.8338986503733583 with p-value: 0.0 , Concordance Index: 0.8707357041055485\n",
      "Training at Epoch 73 iteration 0 with loss 0.18193792. Total time 0.3277777777777778 hours\n",
      "Validation at Epoch 73 , MSE: 0.2567121022505809 , Pearson Correlation: 0.832124930129751 with p-value: 0.0 , Concordance Index: 0.8744559463719337\n",
      "Training at Epoch 74 iteration 0 with loss 0.19696371. Total time 0.3322222222222222 hours\n",
      "Validation at Epoch 74 , MSE: 0.26102814471584695 , Pearson Correlation: 0.8219825720114118 with p-value: 0.0 , Concordance Index: 0.8678274725251032\n",
      "Training at Epoch 75 iteration 0 with loss 0.1406419. Total time 0.33666666666666667 hours\n",
      "Validation at Epoch 75 , MSE: 0.26682750996854554 , Pearson Correlation: 0.8240859557654198 with p-value: 0.0 , Concordance Index: 0.8696313178247773\n",
      "Training at Epoch 76 iteration 0 with loss 0.1709983. Total time 0.3411111111111111 hours\n",
      "Validation at Epoch 76 , MSE: 0.27285898932161984 , Pearson Correlation: 0.8342121976546965 with p-value: 0.0 , Concordance Index: 0.8742097126482631\n",
      "Training at Epoch 77 iteration 0 with loss 0.16209264. Total time 0.34555555555555556 hours\n",
      "Validation at Epoch 77 , MSE: 0.25538568404646844 , Pearson Correlation: 0.8324323291691256 with p-value: 0.0 , Concordance Index: 0.8758604704314696\n",
      "Training at Epoch 78 iteration 0 with loss 0.10880098. Total time 0.35 hours\n",
      "Validation at Epoch 78 , MSE: 0.2539356971300835 , Pearson Correlation: 0.8308931646300554 with p-value: 0.0 , Concordance Index: 0.8704939983225058\n",
      "Training at Epoch 79 iteration 0 with loss 0.10344898. Total time 0.35444444444444445 hours\n",
      "Validation at Epoch 79 , MSE: 0.24944538359919574 , Pearson Correlation: 0.8339363368268228 with p-value: 0.0 , Concordance Index: 0.8786218673658382\n",
      "Training at Epoch 80 iteration 0 with loss 0.13644385. Total time 0.35888888888888887 hours\n",
      "Validation at Epoch 80 , MSE: 0.2624533551518706 , Pearson Correlation: 0.8315855374927525 with p-value: 0.0 , Concordance Index: 0.8763417258353512\n",
      "Training at Epoch 81 iteration 0 with loss 0.15095994. Total time 0.36333333333333334 hours\n",
      "Validation at Epoch 81 , MSE: 0.2687283189330096 , Pearson Correlation: 0.8290864718972218 with p-value: 0.0 , Concordance Index: 0.8767811516924795\n",
      "Training at Epoch 82 iteration 0 with loss 0.081773505. Total time 0.36777777777777776 hours\n",
      "Validation at Epoch 82 , MSE: 0.26503704456082655 , Pearson Correlation: 0.823729610603433 with p-value: 0.0 , Concordance Index: 0.8692923691263447\n",
      "Training at Epoch 83 iteration 0 with loss 0.13212234. Total time 0.37222222222222223 hours\n",
      "Validation at Epoch 83 , MSE: 0.2514056264565516 , Pearson Correlation: 0.8340542775781578 with p-value: 0.0 , Concordance Index: 0.8771136319043009\n",
      "Training at Epoch 84 iteration 0 with loss 0.08264253. Total time 0.37666666666666665 hours\n",
      "Validation at Epoch 84 , MSE: 0.2593269516201419 , Pearson Correlation: 0.8267172170503608 with p-value: 0.0 , Concordance Index: 0.8792406859183203\n",
      "Training at Epoch 85 iteration 0 with loss 0.11763053. Total time 0.3811111111111111 hours\n",
      "Validation at Epoch 85 , MSE: 0.2520221517337509 , Pearson Correlation: 0.8334936670947672 with p-value: 0.0 , Concordance Index: 0.8794608300793252\n",
      "Training at Epoch 86 iteration 0 with loss 0.122241266. Total time 0.38555555555555554 hours\n",
      "Validation at Epoch 86 , MSE: 0.2558749016308399 , Pearson Correlation: 0.836317256870925 with p-value: 0.0 , Concordance Index: 0.8829482068277033\n",
      "Training at Epoch 87 iteration 0 with loss 0.08908668. Total time 0.39 hours\n",
      "Validation at Epoch 87 , MSE: 0.2642482014685784 , Pearson Correlation: 0.8343066948989757 with p-value: 0.0 , Concordance Index: 0.8774896665926384\n",
      "Training at Epoch 88 iteration 0 with loss 0.15438326. Total time 0.39444444444444443 hours\n",
      "Validation at Epoch 88 , MSE: 0.24623836615669095 , Pearson Correlation: 0.8333544022745109 with p-value: 0.0 , Concordance Index: 0.8782650225211143\n",
      "Training at Epoch 89 iteration 0 with loss 0.11496338. Total time 0.39916666666666667 hours\n",
      "Validation at Epoch 89 , MSE: 0.24571072356999826 , Pearson Correlation: 0.8359656885638626 with p-value: 0.0 , Concordance Index: 0.8806635373565883\n",
      "Training at Epoch 90 iteration 0 with loss 0.103718646. Total time 0.4036111111111111 hours\n",
      "Validation at Epoch 90 , MSE: 0.24978167213140323 , Pearson Correlation: 0.8320145863516988 with p-value: 0.0 , Concordance Index: 0.88028707143581\n",
      "Training at Epoch 91 iteration 0 with loss 0.14486118. Total time 0.40805555555555556 hours\n",
      "Validation at Epoch 91 , MSE: 0.244414900058169 , Pearson Correlation: 0.8395098922065658 with p-value: 0.0 , Concordance Index: 0.8845200490742517\n",
      "Training at Epoch 92 iteration 0 with loss 0.10113396. Total time 0.4125 hours\n",
      "Validation at Epoch 92 , MSE: 0.2524251223806155 , Pearson Correlation: 0.8288936222029678 with p-value: 0.0 , Concordance Index: 0.8753796462600288\n",
      "Training at Epoch 93 iteration 0 with loss 0.17630057. Total time 0.41694444444444445 hours\n",
      "Validation at Epoch 93 , MSE: 0.25471672360832903 , Pearson Correlation: 0.8354222908898122 with p-value: 0.0 , Concordance Index: 0.8755872846802519\n",
      "Training at Epoch 94 iteration 0 with loss 0.09494061. Total time 0.42138888888888887 hours\n",
      "Validation at Epoch 94 , MSE: 0.2553514932220358 , Pearson Correlation: 0.8338571308645136 with p-value: 0.0 , Concordance Index: 0.8826698462871965\n",
      "Training at Epoch 95 iteration 0 with loss 0.1123937. Total time 0.42583333333333334 hours\n",
      "Validation at Epoch 95 , MSE: 0.2606229818574837 , Pearson Correlation: 0.8356985378044343 with p-value: 0.0 , Concordance Index: 0.8793995950727381\n",
      "Training at Epoch 96 iteration 0 with loss 0.09560526. Total time 0.43027777777777776 hours\n",
      "Validation at Epoch 96 , MSE: 0.2522311588953864 , Pearson Correlation: 0.834200774157148 with p-value: 0.0 , Concordance Index: 0.8791350339703355\n",
      "Training at Epoch 97 iteration 0 with loss 0.09516073. Total time 0.435 hours\n",
      "Validation at Epoch 97 , MSE: 0.2903244491789698 , Pearson Correlation: 0.8363783647245989 with p-value: 0.0 , Concordance Index: 0.878270628542844\n",
      "Training at Epoch 98 iteration 0 with loss 0.12753734. Total time 0.43944444444444447 hours\n",
      "Validation at Epoch 98 , MSE: 0.250096897123197 , Pearson Correlation: 0.837675476832844 with p-value: 0.0 , Concordance Index: 0.8828757597776565\n",
      "Training at Epoch 99 iteration 0 with loss 0.0952969. Total time 0.4438888888888889 hours\n",
      "Validation at Epoch 99 , MSE: 0.2526879769746249 , Pearson Correlation: 0.8425034933682398 with p-value: 0.0 , Concordance Index: 0.8824348246069855\n",
      "Training at Epoch 100 iteration 0 with loss 0.099772334. Total time 0.4486111111111111 hours\n",
      "Validation at Epoch 100 , MSE: 0.2612891940096346 , Pearson Correlation: 0.8321570429327667 with p-value: 0.0 , Concordance Index: 0.8836879860798168\n",
      "--- Go for Testing ---\n",
      "Testing MSE: 0.2641372202884911 , Pearson Correlation: 0.8326662201949099 with p-value: 0.0 , Concordance Index: 0.8691443439468648\n",
      "--- Training Finished ---\n"
     ]
    },
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "drug_encoding = 'Daylight'\n",
    "target_encoding = 'AAC'\n",
    "train, val, test = data_process(X_drug, X_target, y, \n",
    "                                drug_encoding, target_encoding, \n",
    "                                split_method='random',frac=[0.7,0.1,0.2], random_seed = 5)\n",
    "\n",
    "config = generate_config(drug_encoding = drug_encoding, \n",
    "                         target_encoding = target_encoding, \n",
    "                         cls_hidden_dims = [1024,1024,512], \n",
    "                         train_epoch = 100, \n",
    "                         LR = 0.001, \n",
    "                         batch_size = 256\n",
    "                        )\n",
    "model = models.model_initialize(**config)\n",
    "model.train(train, val, test)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
 "metadata": {
  "kernelspec": {
   "display_name": "Python 3",
   "language": "python",
   "name": "python3"
  },
  "language_info": {
   "codemirror_mode": {
    "name": "ipython",
    "version": 3
   },
   "file_extension": ".py",
   "mimetype": "text/x-python",
   "name": "python",
   "nbconvert_exporter": "python",
   "pygments_lexer": "ipython3",
   "version": "3.7.7"
  }
 },
 "nbformat": 4,
 "nbformat_minor": 4
}
